Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203387

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-1203387
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 4
  • Element list: ['Ba', 'Ga', 'Sb', 'Se']
  • Chemical System: Ba-Ga-Sb-Se
  • Density: 5.090691303125992
  • Atomic Density: 0.032047842807724866
  • Unit Cell Volume: 1123.3205372351147
  • Molar Volume: 18.791095538413007
  • Full Formula: Ba8 Ga4 Sb4 Se20
  • Reduced Formula: Ba2GaSbSe5
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -167.07353316
  • Final energy per atom: -4.640931476666667
  • 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.