Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-2981

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-2981
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 90
  • Number of elements: 3
  • Element list: ['Ca', 'Te', 'O']
  • Chemical System: Ca-O-Te
  • Density: 4.167330249802311
  • Atomic Density: 0.05818038653868208
  • Unit Cell Volume: 1546.9130639096422
  • Molar Volume: 10.350809127051933
  • Full Formula: Ca18 Te18 O54
  • Reduced Formula: CaTeO3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -575.82848668
  • Final energy per atom: -6.3980942964444445
  • 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.