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  1. Third-Parties
  2. MatprojStructure
  3. mp-559923

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-559923
  • 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: 44
  • Number of elements: 3
  • Element list: ['Nb', 'P', 'S']
  • Chemical System: Nb-P-S
  • Density: 2.0789600229078116
  • Atomic Density: 0.033477497606069
  • Unit Cell Volume: 1314.3156790794128
  • Molar Volume: 17.988622778389118
  • Full Formula: Nb4 P8 S32
  • Reduced Formula: Nb(PS4)2
  • Formula Anonymous: AB2C8
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -251.45684471
  • Final energy per atom: -5.714928288863637
  • 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.