Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-556461

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-556461
  • 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: 104
  • Number of elements: 4
  • Element list: ['Ba', 'V', 'S', 'O']
  • Chemical System: Ba-O-S-V
  • Density: 3.794228324302943
  • Atomic Density: 0.04067841221571001
  • Unit Cell Volume: 2556.6386280887136
  • Molar Volume: 14.804267010388005
  • Full Formula: Ba24 V16 S44 O20
  • Reduced Formula: Ba6V4S11O5
  • Formula Anonymous: A4B5C6D11
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -682.30727942
  • Final energy per atom: -6.5606469175
  • 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.