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  1. Third-Parties
  2. MatprojStructure
  3. mp-554111

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-554111
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 124
  • Number of elements: 4
  • Element list: ['Ti', 'Tl', 'P', 'O']
  • Chemical System: O-P-Ti-Tl
  • Density: 4.6160967868111955
  • Atomic Density: 0.06997052034276315
  • Unit Cell Volume: 1772.1749015523076
  • Molar Volume: 8.606682829425111
  • Full Formula: Ti12 Tl12 P20 O80
  • Reduced Formula: Ti3Tl3(PO4)5
  • Formula Anonymous: A3B3C5D20
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -971.94825079
  • Final energy per atom: -7.838292345080645
  • 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.