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  1. Third-Parties
  2. MatprojStructure
  3. mp-558121

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-558121
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 4
  • Element list: ['K', 'Ba', 'V', 'S']
  • Chemical System: Ba-K-S-V
  • Density: 2.545394677335719
  • Atomic Density: 0.0352588093215387
  • Unit Cell Volume: 850.8511937093058
  • Molar Volume: 17.079818847771556
  • Full Formula: K8 Ba2 V4 S16
  • Reduced Formula: K4Ba(VS4)2
  • Formula Anonymous: AB2C4D8
  • Spacegroup Number: 72
  • Spacegroup Symbol: Ibam
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -161.36650325
  • Final energy per atom: -5.378883441666667
  • 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.