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  1. Third-Parties
  2. MatprojStructure
  3. mp-600211

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-600211
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 196
  • Number of elements: 6
  • Element list: ['Mo', 'H', 'C', 'N', 'O', 'F']
  • Chemical System: C-F-H-Mo-N-O
  • Density: 1.8913947515491305
  • Atomic Density: 0.10409367361987978
  • Unit Cell Volume: 1882.9194242460471
  • Molar Volume: 5.7853090880346185
  • Full Formula: Mo8 H104 C32 N8 O20 F24
  • Reduced Formula: Mo2H26C8N2O5F6
  • Formula Anonymous: A2B2C5D6E8F26
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -1111.35157296
  • Final energy per atom: -5.670161086530613
  • 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.