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  1. Third-Parties
  2. MatprojStructure
  3. mp-1238408

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-1238408
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 5
  • Element list: ['Ba', 'Al', 'H', 'C', 'O']
  • Chemical System: Al-Ba-C-H-O
  • Density: 1.995451790701099
  • Atomic Density: 0.07763869463137589
  • Unit Cell Volume: 721.2898190249697
  • Molar Volume: 7.7566228909344535
  • Full Formula: Ba2 Al4 H20 C4 O26
  • Reduced Formula: BaAl2H10C2O13
  • Formula Anonymous: AB2C2D10E13
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -340.10222752000004
  • Final energy per atom: -6.073254062857144
  • 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.