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  1. Third-Parties
  2. MatprojStructure
  3. mp-642834

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-642834
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['Ba', 'H', 'Cl', 'O']
  • Chemical System: Ba-Cl-H-O
  • Density: 3.0858829848443623
  • Atomic Density: 0.08229472380198291
  • Unit Cell Volume: 243.0289461584911
  • Molar Volume: 7.317772612604473
  • Full Formula: Ba2 H10 Cl2 O6
  • Reduced Formula: BaH5ClO3
  • Formula Anonymous: ABC3D5
  • Spacegroup Number: 129
  • Spacegroup Symbol: P4/nmm1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -106.03429769
  • Final energy per atom: -5.3017148845
  • 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.