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  1. Third-Parties
  2. MatprojStructure
  3. mp-693612

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-693612
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 6
  • Element list: ['Na', 'Ca', 'Sm', 'P', 'O', 'F']
  • Chemical System: Ca-F-Na-O-P-Sm
  • Density: 3.657240017200874
  • Atomic Density: 0.07740846763574744
  • Unit Cell Volume: 1085.1526010729165
  • Molar Volume: 7.779692511596702
  • Full Formula: Na4 Ca12 Sm4 P12 O48 F4
  • Reduced Formula: NaCa3SmP3O12F
  • Formula Anonymous: ABCD3E3F12
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -639.6164943
  • Final energy per atom: -7.614482075
  • 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.