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  1. Third-Parties
  2. MatprojStructure
  3. mp-850003

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-850003
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 200
  • Number of elements: 5
  • Element list: ['Na', 'Ca', 'Fe', 'P', 'O']
  • Chemical System: Ca-Fe-Na-O-P
  • Density: 3.2583470537548203
  • Atomic Density: 0.08035464098246516
  • Unit Cell Volume: 2488.9663814644337
  • Molar Volume: 7.494452948043338
  • Full Formula: Na8 Ca8 Fe24 P32 O128
  • Reduced Formula: NaCaFe3(PO4)4
  • Formula Anonymous: ABC3D4E16
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1546.19974654
  • Final energy per atom: -7.7309987327
  • 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.