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  1. Third-Parties
  2. MatprojStructure
  3. mp-866635

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-866635
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 4
  • Element list: ['Cu', 'H', 'N', 'Cl']
  • Chemical System: Cl-Cu-H-N
  • Density: 2.6418789216278262
  • Atomic Density: 0.08227096040258301
  • Unit Cell Volume: 291.7189720717845
  • Molar Volume: 7.3198863007449795
  • Full Formula: Cu4 H12 N4 Cl4
  • Reduced Formula: CuH3NCl
  • Formula Anonymous: ABCD3
  • Spacegroup Number: 199
  • Spacegroup Symbol: I2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -112.65873025000002
  • Final energy per atom: -4.694113760416667
  • 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.