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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194017

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-1194017
  • 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: 28
  • Number of elements: 3
  • Element list: ['Th', 'P', 'O']
  • Chemical System: O-P-Th
  • Density: 5.167202675183729
  • Atomic Density: 0.0635037174038369
  • Unit Cell Volume: 440.919069696985
  • Molar Volume: 9.483131076726764
  • Full Formula: Th4 P4 O20
  • Reduced Formula: ThPO5
  • Formula Anonymous: ABC5
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -238.97358701
  • Final energy per atom: -8.534770964642856
  • 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.