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  1. Third-Parties
  2. MatprojStructure
  3. mp-1205118

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-1205118
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 5
  • Element list: ['Mo', 'H', 'C', 'S', 'N']
  • Chemical System: C-H-Mo-N-S
  • Density: 1.7143124367751135
  • Atomic Density: 0.07519175484339567
  • Unit Cell Volume: 1117.143763634052
  • Molar Volume: 8.009044040190988
  • Full Formula: Mo4 H48 C8 S16 N8
  • Reduced Formula: MoH12C2(S2N)2
  • Formula Anonymous: AB2C2D4E12
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -449.26328753
  • Final energy per atom: -5.348372470595239
  • 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.