Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-720897

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-720897
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 4
  • Element list: ['Zn', 'B', 'H', 'N']
  • Chemical System: B-H-N-Zn
  • Density: 1.1609656527504395
  • Atomic Density: 0.06797689336433978
  • Unit Cell Volume: 617.8570087763516
  • Molar Volume: 8.859099705723201
  • Full Formula: Zn2 B16 H16 N8
  • Reduced Formula: ZnB8(H2N)4
  • Formula Anonymous: AB4C8D8
  • Spacegroup Number: 137
  • Spacegroup Symbol: P4_2/nmc
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -193.04355463
  • Final energy per atom: -4.5962751102380945
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.