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  1. Third-Parties
  2. MatprojStructure
  3. mp-1202350

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-1202350
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 128
  • Number of elements: 5
  • Element list: ['Mo', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-Mo-N-O
  • Density: 2.3908784150112066
  • Atomic Density: 0.09865877236645898
  • Unit Cell Volume: 1297.4011020992205
  • Molar Volume: 6.104009421109872
  • Full Formula: Mo8 H52 C4 N12 O52
  • Reduced Formula: Mo2H13CN3O13
  • Formula Anonymous: AB2C3D13E13
  • Spacegroup Number: 57
  • Spacegroup Symbol: Pbcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -759.94964656
  • Final energy per atom: -5.93710661375
  • 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.