Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203584

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-1203584
  • 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: 36
  • Number of elements: 4
  • Element list: ['Ba', 'Ga', 'Bi', 'Se']
  • Chemical System: Ba-Bi-Ga-Se
  • Density: 5.585604243519177
  • Atomic Density: 0.03192883955361749
  • Unit Cell Volume: 1127.5073101089654
  • Molar Volume: 18.861132581681
  • Full Formula: Ba8 Ga4 Bi4 Se20
  • Reduced Formula: Ba2GaBiSe5
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -166.70677338
  • Final energy per atom: -4.6307437049999995
  • 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.