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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195044

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-1195044
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 58
  • Number of elements: 4
  • Element list: ['Cu', 'H', 'N', 'F']
  • Chemical System: Cu-F-H-N
  • Density: 1.7375176315720464
  • Atomic Density: 0.1078801118831884
  • Unit Cell Volume: 537.6338510178954
  • Molar Volume: 5.582252979604545
  • Full Formula: Cu4 H36 N14 F4
  • Reduced Formula: Cu2H18N7F2
  • Formula Anonymous: A2B2C7D18
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -288.63892228
  • Final energy per atom: -4.97653314275862
  • 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.