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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198263

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-1198263
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 5
  • Element list: ['Ba', 'B', 'As', 'H', 'F']
  • Chemical System: As-B-Ba-F-H
  • Density: 3.1186723776711083
  • Atomic Density: 0.06818111948787822
  • Unit Cell Volume: 762.6744821819033
  • Molar Volume: 8.83256362646064
  • Full Formula: Ba4 B4 As2 H6 F36
  • Reduced Formula: Ba2B2AsH3F18
  • Formula Anonymous: AB2C2D3E18
  • Spacegroup Number: 194
  • Spacegroup Symbol: P6_3/mmc
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -289.72390501
  • Final energy per atom: -5.571613557884616
  • 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.