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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227022

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-1227022
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 3
  • Element list: ['Ca', 'Zn', 'O']
  • Chemical System: Ca-O-Zn
  • Density: 4.54753627978619
  • Atomic Density: 0.0729554884907241
  • Unit Cell Volume: 109.65590342140135
  • Molar Volume: 8.254541069608056
  • Full Formula: Ca1 Zn3 O4
  • Reduced Formula: CaZn3O4
  • Formula Anonymous: AB3C4
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -42.34469077
  • Final energy per atom: -5.29308634625
  • 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.