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  1. Third-Parties
  2. MatprojStructure
  3. mp-1203798

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-1203798
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 224
  • Number of elements: 5
  • Element list: ['Cu', 'P', 'H', 'C', 'Cl']
  • Chemical System: C-Cl-Cu-H-P
  • Density: 1.1943560734216816
  • Atomic Density: 0.08018687199990304
  • Unit Cell Volume: 2793.474722399333
  • Molar Volume: 7.5101330302637095
  • Full Formula: Cu8 P16 H144 C48 Cl8
  • Reduced Formula: CuP2H18C6Cl
  • Formula Anonymous: ABC2D6E18
  • Spacegroup Number: 198
  • Spacegroup Symbol: P2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -1123.08974827
  • Final energy per atom: -5.0137935190625
  • 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.