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  1. Third-Parties
  2. MatprojStructure
  3. mp-3664

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-3664
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 4
  • Number of elements: 3
  • Element list: ['Nd', 'Tl', 'S']
  • Chemical System: Nd-S-Tl
  • Density: 6.013809273862726
  • Atomic Density: 0.03509682949050946
  • Unit Cell Volume: 113.97040866844227
  • Molar Volume: 17.15864608690209
  • Full Formula: Nd1 Tl1 S2
  • Reduced Formula: NdTlS2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -22.21144362
  • Final energy per atom: -5.552860905
  • 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.