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  1. Third-Parties
  2. MatprojStructure
  3. mp-1202453

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-1202453
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 4
  • Element list: ['Ba', 'U', 'Hg', 'S']
  • Chemical System: Ba-Hg-S-U
  • Density: 5.475086769344452
  • Atomic Density: 0.03526810778997025
  • Unit Cell Volume: 2722.0059712787042
  • Molar Volume: 17.075315738125912
  • Full Formula: Ba24 U9 Hg9 S54
  • Reduced Formula: Ba8U3(HgS6)3
  • Formula Anonymous: A3B3C8D18
  • Spacegroup Number: 174
  • Spacegroup Symbol: P-6
  • Crystal System: hexagonal
  • Pointgroup: -6

Thermodynamics:

  • Final energy: -551.91971199
  • Final energy per atom: -5.7491636665625
  • 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.