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  1. Third-Parties
  2. MatprojStructure
  3. mp-559141

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-559141
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 81
  • Number of elements: 4
  • Element list: ['Ba', 'Cu', 'Cl', 'F']
  • Chemical System: Ba-Cl-Cu-F
  • Density: 4.838616331964485
  • Atomic Density: 0.06055428049186193
  • Unit Cell Volume: 1337.6428444374933
  • Molar Volume: 9.945029007172057
  • Full Formula: Ba15 Cu12 Cl3 F51
  • Reduced Formula: Ba5Cu4ClF17
  • Formula Anonymous: AB4C5D17
  • Spacegroup Number: 189
  • Spacegroup Symbol: P-62m
  • Crystal System: hexagonal
  • Pointgroup: -62m

Thermodynamics:

  • Final energy: -431.21951139
  • Final energy per atom: -5.323697671481481
  • 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.