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  1. Third-Parties
  2. MatprojStructure
  3. mp-1213823

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-1213823
  • 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: 28
  • Number of elements: 4
  • Element list: ['Ce', 'Ta', 'Cl', 'O']
  • Chemical System: Ce-Cl-O-Ta
  • Density: 5.04430258790743
  • Atomic Density: 0.04843729414935676
  • Unit Cell Volume: 578.0669728094593
  • Molar Volume: 12.432859567734491
  • Full Formula: Ce6 Ta2 Cl12 O8
  • Reduced Formula: Ce3Ta(Cl3O2)2
  • Formula Anonymous: AB3C4D6
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -207.72349996
  • Final energy per atom: -7.418696427142857
  • 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.