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  1. Third-Parties
  2. MatprojStructure
  3. mp-764827

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-764827
  • 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: 136
  • Number of elements: 5
  • Element list: ['Fe', 'Cu', 'As', 'H', 'O']
  • Chemical System: As-Cu-Fe-H-O
  • Density: 4.158474305533285
  • Atomic Density: 0.08740282159438327
  • Unit Cell Volume: 1556.013839360304
  • Molar Volume: 6.8900987978939545
  • Full Formula: Fe16 Cu8 As16 H16 O80
  • Reduced Formula: Fe2CuAs2(HO5)2
  • Formula Anonymous: AB2C2D2E10
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -862.0029678600001
  • Final energy per atom: -6.338257116617648
  • 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.