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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196957

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-1196957
  • 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: 55
  • Number of elements: 5
  • Element list: ['Mo', 'P', 'H', 'C', 'Cl']
  • Chemical System: C-Cl-H-Mo-P
  • Density: 1.2504653083704644
  • Atomic Density: 0.08790653661958611
  • Unit Cell Volume: 625.6645081811319
  • Molar Volume: 6.850617703278087
  • Full Formula: Mo1 P4 H36 C12 Cl2
  • Reduced Formula: MoP4H36(C6Cl)2
  • Formula Anonymous: AB2C4D12E36
  • Spacegroup Number: 121
  • Spacegroup Symbol: I-42m
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -283.03317519
  • Final energy per atom: -5.146057730727273
  • 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.