Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-643759

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-643759
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 4
  • Element list: ['Ga', 'H', 'N', 'F']
  • Chemical System: F-Ga-H-N
  • Density: 3.210081285112935
  • Atomic Density: 0.10758529225525683
  • Unit Cell Volume: 148.71921305040846
  • Molar Volume: 5.597550216912429
  • Full Formula: Ga2 H6 N2 F6
  • Reduced Formula: GaH3NF3
  • Formula Anonymous: ABC3D3
  • Spacegroup Number: 39
  • Spacegroup Symbol: Aem2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -82.89905518
  • Final energy per atom: -5.18119094875
  • 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.