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  1. Third-Parties
  2. MatprojStructure
  3. mp-1203787

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-1203787
  • 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: 168
  • Number of elements: 6
  • Element list: ['Ca', 'Mn', 'Be', 'Si', 'H', 'O']
  • Chemical System: Be-Ca-H-Mn-O-Si
  • Density: 3.1007607896594176
  • Atomic Density: 0.08862253548981694
  • Unit Cell Volume: 1895.6803602093266
  • Molar Volume: 6.7952702173500406
  • Full Formula: Ca24 Mn4 Be16 Si24 H4 O96
  • Reduced Formula: Ca6MnBe4Si6HO24
  • Formula Anonymous: ABC4D6E6F24
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1297.46148403
  • Final energy per atom: -7.7229850239880955
  • 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.