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  1. Third-Parties
  2. MatprojStructure
  3. mp-647450

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-647450
  • 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: 60
  • Number of elements: 6
  • Element list: ['Na', 'Ca', 'Ti', 'Si', 'O', 'F']
  • Chemical System: Ca-F-Na-O-Si-Ti
  • Density: 2.8189243399178805
  • Atomic Density: 0.07189600673995925
  • Unit Cell Volume: 834.5387000006004
  • Molar Volume: 8.37618253511838
  • Full Formula: Na4 Ca8 Ti4 Si8 O32 F4
  • Reduced Formula: NaCa2TiSi2O8F
  • Formula Anonymous: ABCD2E2F8
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -454.65198637
  • Final energy per atom: -7.577533106166666
  • 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.