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  1. Third-Parties
  2. MatprojStructure
  3. mp-542688

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-542688
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 6
  • Element list: ['La', 'H', 'Au', 'C', 'N', 'O']
  • Chemical System: Au-C-H-La-N-O
  • Density: 4.1415969894413305
  • Atomic Density: 0.06633633787076493
  • Unit Cell Volume: 753.734704158812
  • Molar Volume: 9.078192968282645
  • Full Formula: La2 H12 Au6 C12 N12 O6
  • Reduced Formula: LaH6Au3C6(N2O)3
  • Formula Anonymous: AB3C3D6E6F6
  • Spacegroup Number: 193
  • Spacegroup Symbol: P6_3/mcm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -337.64348946
  • Final energy per atom: -6.7528697892
  • 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.