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  1. Third-Parties
  2. MatprojStructure
  3. mp-1233942

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-1233942
  • 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: 31
  • Number of elements: 6
  • Element list: ['Ba', 'Mg', 'Sc', 'C', 'O', 'F']
  • Chemical System: Ba-C-F-Mg-O-Sc
  • Density: 4.295150284543405
  • Atomic Density: 0.060554415437241604
  • Unit Cell Volume: 511.93624405685654
  • Molar Volume: 9.945006844697106
  • Full Formula: Ba6 Mg1 Sc2 C2 O6 F14
  • Reduced Formula: Ba6MgSc2C2(O3F7)2
  • Formula Anonymous: AB2C2D6E6F14
  • Spacegroup Number: 38
  • Spacegroup Symbol: Amm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -207.77950115
  • Final energy per atom: -6.702564553225806
  • 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.