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  1. Third-Parties
  2. MatprojStructure
  3. mp-672228

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-672228
  • 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: 24
  • Number of elements: 2
  • Element list: ['Ti', 'As']
  • Chemical System: As-Ti
  • Density: 5.640657483828011
  • Atomic Density: 0.05154337008151113
  • Unit Cell Volume: 465.6272952669993
  • Molar Volume: 11.683637974149798
  • Full Formula: Ti8 As16
  • Reduced Formula: TiAs2
  • Formula Anonymous: AB2
  • Spacegroup Number: 58
  • Spacegroup Symbol: Pnnm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -145.70546371
  • Final energy per atom: -6.071060987916667
  • 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.