Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-600257

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-600257
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 168
  • Number of elements: 5
  • Element list: ['Ga', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-Ga-H-N
  • Density: 1.4966966772904107
  • Atomic Density: 0.07564325426895599
  • Unit Cell Volume: 2220.9515127768273
  • Molar Volume: 7.961239661355353
  • Full Formula: Ga8 H96 C32 N8 Cl24
  • Reduced Formula: GaH12C4NCl3
  • Formula Anonymous: ABC3D4E12
  • Spacegroup Number: 205
  • Spacegroup Symbol: Pa-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -834.1409074000001
  • Final energy per atom: -4.965124448809524
  • 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.