Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1202913

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-1202913
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 4
  • Element list: ['Ga', 'H', 'N', 'Cl']
  • Chemical System: Cl-Ga-H-N
  • Density: 1.6836581565077353
  • Atomic Density: 0.09315053745911692
  • Unit Cell Volume: 1030.5898668822356
  • Molar Volume: 6.464955462702589
  • Full Formula: Ga4 H60 N20 Cl12
  • Reduced Formula: GaH15N5Cl3
  • Formula Anonymous: AB3C5D15
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -473.5952501800001
  • Final energy per atom: -4.933283856041668
  • 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.