Electrides are materials in which electrons serve as anions. Here, the concept of inorganic
electrides is extended in several respects: from ionic crystals to intermetallic compounds in …

High-energy-density materials (HEDMs) have been intensively studied for their significance
in fundamental sciences and practical applications. Here, using the molecular crystal …

Polynitrogen compounds especially pentazolate anion complexes recently have attracted
substantial attention due to their promising potential as high-energy-density materials. Here …

Single-bonded polymeric nitrogen has gained tremendous research interest because of its
unique physical properties and great potential applications. Despite much progress in …

Polynitrogen molecules are attractive for high-energy-density materials due to energy stored
in nitrogen–nitrogen bonds; however, it remains challenging to find energy-efficient synthetic …

Materials design from first principles enables exploration of uncharted chemical spaces.
Extensive computational searches have been performed for mixed-cation ternary …

Two high-pressure stable phases (I 41/a-CeN4 and R 3̅ m-CeN6) and two metastable
phases (P 6 mm-CeN14 and P 6 mm-CeN17) were proposed in Ce–N compounds at 150 …

ABSTRACT A structural search leads to the prediction of a novel alkaline earth nitride BeN4
containing a square planar N4 2− ring. This compound has a particular chemical bonding …

A systematic high-pressure study of the CdN x (x= 2, 3, 4, 5, and 6) system is performed by
using the first-principles calculation method in combination with the particle swarm …

Synthesis pressure and structural stability are two crucial factors for highly energetic
materials, and recent investigations have indicated that cerium is an efficient catalyst for N2 …