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  1. Third-Parties
  2. MatprojStructure
  3. mp-867518

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-867518
  • 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: 128
  • Number of elements: 5
  • Element list: ['Cr', 'H', 'C', 'N', 'O']
  • Chemical System: C-Cr-H-N-O
  • Density: 1.2802212466399925
  • Atomic Density: 0.0985982569539807
  • Unit Cell Volume: 1298.197391661215
  • Molar Volume: 6.107755802225537
  • Full Formula: Cr4 H72 C20 N16 O16
  • Reduced Formula: CrH18C5(NO)4
  • Formula Anonymous: AB4C4D5E18
  • Spacegroup Number: 198
  • Spacegroup Symbol: P2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -748.69393931
  • Final energy per atom: -5.849171400859375
  • 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.