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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228781

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-1228781
  • 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: 29
  • Number of elements: 3
  • Element list: ['Ba', 'V', 'S']
  • Chemical System: Ba-S-V
  • Density: 4.381987382728273
  • Atomic Density: 0.060656307360285024
  • Unit Cell Volume: 478.1036179427545
  • Molar Volume: 9.928300983160444
  • Full Formula: Ba1 V12 S16
  • Reduced Formula: Ba(V3S4)4
  • Formula Anonymous: AB12C16
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -216.70596442
  • Final energy per atom: -7.472619462758621
  • 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.