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  1. Third-Parties
  2. MatprojStructure
  3. mp-1205176

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-1205176
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 104
  • Number of elements: 5
  • Element list: ['Ti', 'P', 'H', 'N', 'O']
  • Chemical System: H-N-O-P-Ti
  • Density: 2.7504264850311224
  • Atomic Density: 0.10309786285052987
  • Unit Cell Volume: 1008.7502992256789
  • Molar Volume: 5.84118874387419
  • Full Formula: Ti8 P12 H28 N4 O52
  • Reduced Formula: Ti2P3H7NO13
  • Formula Anonymous: AB2C3D7E13
  • Spacegroup Number: 198
  • Spacegroup Symbol: P2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -744.48913206
  • Final energy per atom: -7.158549346730769
  • 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.