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  1. Third-Parties
  2. MatprojStructure
  3. mp-1208224

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-1208224
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 4
  • Element list: ['Th', 'Sc', 'B', 'C']
  • Chemical System: B-C-Sc-Th
  • Density: 7.436202937956531
  • Atomic Density: 0.08810555533159085
  • Unit Cell Volume: 136.20026518006995
  • Molar Volume: 6.835143070530899
  • Full Formula: Th2 Sc1 B6 C3
  • Reduced Formula: Th2Sc(B2C)3
  • Formula Anonymous: AB2C3D6
  • Spacegroup Number: 191
  • Spacegroup Symbol: P6/mmm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -96.08268044
  • Final energy per atom: -8.006890036666666
  • 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.