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  1. Third-Parties
  2. MatprojStructure
  3. mp-1103527

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-1103527
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 4
  • Element list: ['Ba', 'B', 'Cl', 'F']
  • Chemical System: B-Ba-Cl-F
  • Density: 3.548292507234951
  • Atomic Density: 0.05762214369789734
  • Unit Cell Volume: 242.96215138054413
  • Molar Volume: 10.451087678329037
  • Full Formula: Ba2 B2 Cl2 F8
  • Reduced Formula: BaBClF4
  • Formula Anonymous: ABCD4
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -84.23086276000001
  • Final energy per atom: -6.016490197142858
  • 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.