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  1. Third-Parties
  2. MatprojStructure
  3. mp-1220713

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-1220713
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 3
  • Element list: ['Nb', 'P', 'S']
  • Chemical System: Nb-P-S
  • Density: 2.701152245813029
  • Atomic Density: 0.03967714512761253
  • Unit Cell Volume: 1360.9850160922933
  • Molar Volume: 15.177858035478994
  • Full Formula: Nb8 P4 S42
  • Reduced Formula: Nb4P2S21
  • Formula Anonymous: A2B4C21
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -326.88054256
  • Final energy per atom: -6.05334338074074
  • 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.