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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199791

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-1199791
  • 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: 344
  • Number of elements: 6
  • Element list: ['Be', 'H', 'C', 'S', 'Cl', 'O']
  • Chemical System: Be-C-Cl-H-O-S
  • Density: 1.2270542391383292
  • Atomic Density: 0.08096487240324905
  • Unit Cell Volume: 4248.756155468178
  • Molar Volume: 7.437967332309829
  • Full Formula: Be8 H192 C64 S32 Cl16 O32
  • Reduced Formula: BeH24C8S4(ClO2)2
  • Formula Anonymous: AB2C4D4E8F24
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1758.84253376
  • Final energy per atom: -5.112914342325581
  • 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.