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  1. Third-Parties
  2. MatprojStructure
  3. mp-1211047

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-1211047
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 4
  • Element list: ['Nd', 'Ti', 'In', 'S']
  • Chemical System: In-Nd-S-Ti
  • Density: 5.233567901814488
  • Atomic Density: 0.04461307011329952
  • Unit Cell Volume: 896.5982367592244
  • Molar Volume: 13.49860196732964
  • Full Formula: Nd12 Ti2 In2 S24
  • Reduced Formula: Nd6TiInS12
  • Formula Anonymous: ABC6D12
  • Spacegroup Number: 58
  • Spacegroup Symbol: Pnnm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -261.30844288
  • Final energy per atom: -6.532711072
  • 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.