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  1. Third-Parties
  2. MatprojStructure
  3. mp-696633

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-696633
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 6
  • Element list: ['Ca', 'Ta', 'Ti', 'Al', 'Si', 'O']
  • Chemical System: Al-Ca-O-Si-Ta-Ti
  • Density: 3.507116471128584
  • Atomic Density: 0.08152723964057088
  • Unit Cell Volume: 981.2671243708972
  • Molar Volume: 7.386660932652462
  • Full Formula: Ca10 Ta1 Ti8 Al1 Si10 O50
  • Reduced Formula: Ca10TaTi8Al(SiO5)10
  • Formula Anonymous: ABC8D10E10F50
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -655.66291867
  • Final energy per atom: -8.195786483374999
  • 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.