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  1. Third-Parties
  2. MatprojStructure
  3. mp-541087

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-541087
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 31
  • Number of elements: 4
  • Element list: ['Cu', 'As', 'H', 'O']
  • Chemical System: As-Cu-H-O
  • Density: 3.063926711245621
  • Atomic Density: 0.09089326815232235
  • Unit Cell Volume: 341.0593614925259
  • Molar Volume: 6.625508007818435
  • Full Formula: Cu1 As4 H10 O16
  • Reduced Formula: CuAs4(H5O8)2
  • Formula Anonymous: AB4C10D16
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -179.05939038
  • Final energy per atom: -5.776109367096774
  • 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.