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  1. Third-Parties
  2. MatprojStructure
  3. mp-1097368

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-1097368
  • 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: 4
  • Number of elements: 3
  • Element list: ['Sc', 'Ti', 'Tc']
  • Chemical System: Sc-Tc-Ti
  • Density: 0.5526880679665291
  • Atomic Density: 0.004609558597369308
  • Unit Cell Volume: 867.7620460845892
  • Molar Volume: 130.64462969267507
  • Full Formula: Sc1 Ti1 Tc2
  • Reduced Formula: ScTiTc2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 71
  • Spacegroup Symbol: Immm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -21.95023475
  • Final energy per atom: -5.4875586875
  • 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.