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  1. Third-Parties
  2. MatprojStructure
  3. mp-556440

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-556440
  • 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: 35
  • Number of elements: 4
  • Element list: ['Ca', 'Zr', 'P', 'O']
  • Chemical System: Ca-O-P-Zr
  • Density: 3.058945895889634
  • Atomic Density: 0.06614153265369627
  • Unit Cell Volume: 529.1682638086563
  • Molar Volume: 9.104930772515836
  • Full Formula: Ca1 Zr4 P6 O24
  • Reduced Formula: CaZr4(PO4)6
  • Formula Anonymous: AB4C6D24
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -301.2065991
  • Final energy per atom: -8.60590283142857
  • 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.