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  1. Third-Parties
  2. MatprojStructure
  3. mp-1018651

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-1018651
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 3
  • Element list: ['Ba', 'H', 'I']
  • Chemical System: Ba-H-I
  • Density: 4.614441627691099
  • Atomic Density: 0.0412111222471392
  • Unit Cell Volume: 145.59176437900837
  • Molar Volume: 14.61290164311904
  • Full Formula: Ba2 H3 I1
  • Reduced Formula: Ba2H3I
  • Formula Anonymous: AB2C3
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -21.63120003
  • Final energy per atom: -3.605200005
  • 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.