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  1. Third-Parties
  2. MatprojStructure
  3. mp-28517

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-28517
  • 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: 22
  • Number of elements: 3
  • Element list: ['Tl', 'Se', 'I']
  • Chemical System: I-Se-Tl
  • Density: 6.684428950343392
  • Atomic Density: 0.024425271350027256
  • Unit Cell Volume: 900.7064726007824
  • Molar Volume: 24.655368915659068
  • Full Formula: Tl12 Se2 I8
  • Reduced Formula: Tl6SeI4
  • Formula Anonymous: AB4C6
  • Spacegroup Number: 128
  • Spacegroup Symbol: P4/mnc
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -64.6263572
  • Final energy per atom: -2.937561690909091
  • 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.