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  1. Third-Parties
  2. MatprojStructure
  3. mp-40157

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-40157
  • 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: 50
  • Number of elements: 5
  • Element list: ['Mo', 'H', 'C', 'S', 'N']
  • Chemical System: C-H-Mo-N-S
  • Density: 1.8809841983422324
  • Atomic Density: 0.06640184685610476
  • Unit Cell Volume: 752.9911044244272
  • Molar Volume: 9.06923684374352
  • Full Formula: Mo3 H24 C8 S13 N2
  • Reduced Formula: Mo3H24C8S13N2
  • Formula Anonymous: A2B3C8D13E24
  • Spacegroup Number: 157
  • Spacegroup Symbol: P31m
  • Crystal System: trigonal
  • Pointgroup: 31m

Thermodynamics:

  • Final energy: -277.08277940000005
  • Final energy per atom: -5.541655588000001
  • 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.