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  1. Third-Parties
  2. MatprojStructure
  3. mp-559813

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-559813
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 33
  • Number of elements: 4
  • Element list: ['Ba', 'Cu', 'Cl', 'O']
  • Chemical System: Ba-Cl-Cu-O
  • Density: 5.182656027280399
  • Atomic Density: 0.051713221213494726
  • Unit Cell Volume: 638.1346824975689
  • Molar Volume: 11.645263278297781
  • Full Formula: Ba9 Cu7 Cl2 O15
  • Reduced Formula: Ba9Cu7Cl2O15
  • Formula Anonymous: A2B7C9D15
  • Spacegroup Number: 191
  • Spacegroup Symbol: P6/mmm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -187.36906642
  • Final energy per atom: -5.677850497575758
  • 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.