Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1198460

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-1198460
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 4
  • Element list: ['Ba', 'Ga', 'Ag', 'Se']
  • Chemical System: Ag-Ba-Ga-Se
  • Density: 5.022145868247949
  • Atomic Density: 0.03254334750391275
  • Unit Cell Volume: 1720.781797055973
  • Molar Volume: 18.504982498422898
  • Full Formula: Ba14 Ga10 Ag2 Se30
  • Reduced Formula: Ba7Ga5AgSe15
  • Formula Anonymous: AB5C7D15
  • Spacegroup Number: 159
  • Spacegroup Symbol: P31c
  • Crystal System: trigonal
  • Pointgroup: 31m

Thermodynamics:

  • Final energy: -256.77980407
  • Final energy per atom: -4.585353644107143
  • 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.