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  1. Third-Parties
  2. MatprojStructure
  3. mp-3411

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-3411
  • 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: 14
  • Number of elements: 3
  • Element list: ['Tl', 'Mo', 'Se']
  • Chemical System: Mo-Se-Tl
  • Density: 7.237248555574806
  • Atomic Density: 0.041845164568010046
  • Unit Cell Volume: 334.5667329673444
  • Molar Volume: 14.391485425304861
  • Full Formula: Tl2 Mo6 Se6
  • Reduced Formula: Tl(MoSe)3
  • Formula Anonymous: AB3C3
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -100.40930705
  • Final energy per atom: -7.172093360714285
  • 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.