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  1. Third-Parties
  2. MatprojStructure
  3. mp-604773

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-604773
  • 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: 142
  • Number of elements: 6
  • Element list: ['Mo', 'P', 'H', 'N', 'Cl', 'O']
  • Chemical System: Cl-H-Mo-N-O-P
  • Density: 2.554120316544042
  • Atomic Density: 0.09917866534797189
  • Unit Cell Volume: 1431.7595372128465
  • Molar Volume: 6.07201230110438
  • Full Formula: Mo8 P9 H56 N12 Cl1 O56
  • Reduced Formula: Mo8P9H56N12ClO56
  • Formula Anonymous: AB8C9D12E56F56
  • Spacegroup Number: 81
  • Spacegroup Symbol: P-4
  • Crystal System: tetragonal
  • Pointgroup: -4

Thermodynamics:

  • Final energy: -918.18840761
  • Final energy per atom: -6.466115546549296
  • 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.