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  1. Third-Parties
  2. MatprojStructure
  3. mp-1039229

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-1039229
  • 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: 4
  • Number of elements: 2
  • Element list: ['Ca', 'Zn']
  • Chemical System: Ca-Zn
  • Density: 2.326637025344804
  • Atomic Density: 0.03018984969839124
  • Unit Cell Volume: 132.49486300732238
  • Molar Volume: 19.947567875175306
  • Full Formula: Ca3 Zn1
  • Reduced Formula: Ca3Zn
  • Formula Anonymous: AB3
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -7.17678622
  • Final energy per atom: -1.794196555
  • 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.