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  1. Third-Parties
  2. MatprojStructure
  3. mp-600224

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-600224
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 172
  • Number of elements: 6
  • Element list: ['Mo', 'P', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-Mo-N-O-P
  • Density: 3.1343154683689796
  • Atomic Density: 0.08279882796025435
  • Unit Cell Volume: 2077.324090656991
  • Molar Volume: 7.273219812834535
  • Full Formula: Mo24 P2 H48 C12 N6 O80
  • Reduced Formula: Mo12PH24C6N3O40
  • Formula Anonymous: AB3C6D12E24F40
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -1225.2450075099998
  • Final energy per atom: -7.123517485523255
  • 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.