Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1217301

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-1217301
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 3
  • Element list: ['Th', 'Al', 'Co']
  • Chemical System: Al-Co-Th
  • Density: 8.398589939091416
  • Atomic Density: 0.06557140694480122
  • Unit Cell Volume: 91.50329815327693
  • Molar Volume: 9.184095691388029
  • Full Formula: Th1 Al2 Co3
  • Reduced Formula: ThAl2Co3
  • Formula Anonymous: AB2C3
  • Spacegroup Number: 65
  • Spacegroup Symbol: Cmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -38.66965169
  • Final energy per atom: -6.444941948333334
  • 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.