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  1. Third-Parties
  2. MatprojStructure
  3. mp-1105495

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-1105495
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['Ba', 'Hf', 'B', 'O']
  • Chemical System: B-Ba-Hf-O
  • Density: 5.378896668790613
  • Atomic Density: 0.07473425770979093
  • Unit Cell Volume: 267.6148879094279
  • Molar Volume: 8.058072622310986
  • Full Formula: Ba2 Hf2 B4 O12
  • Reduced Formula: BaHf(BO3)2
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 161
  • Spacegroup Symbol: R3cH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -178.03945058
  • Final energy per atom: -8.901972529
  • 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.