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  1. Third-Parties
  2. MatprojStructure
  3. mp-505104

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-505104
  • 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: 30
  • Number of elements: 5
  • Element list: ['Cu', 'Bi', 'Se', 'Cl', 'O']
  • Chemical System: Bi-Cl-Cu-O-Se
  • Density: 5.218942188985635
  • Atomic Density: 0.06538790975706472
  • Unit Cell Volume: 458.8004129732668
  • Molar Volume: 9.209868892237143
  • Full Formula: Cu6 Bi2 Se4 Cl2 O16
  • Reduced Formula: Cu3BiSe2ClO8
  • Formula Anonymous: ABC2D3E8
  • Spacegroup Number: 59
  • Spacegroup Symbol: Pmmn1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -165.58952322
  • Final energy per atom: -5.519650774
  • 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.