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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227465

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-1227465
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 55
  • Number of elements: 2
  • Element list: ['Ca', 'Zn']
  • Chemical System: Ca-Zn
  • Density: 6.385063295813661
  • Atomic Density: 0.06049035492887252
  • Unit Cell Volume: 909.2358618935475
  • Molar Volume: 9.955538807932479
  • Full Formula: Ca4 Zn51
  • Reduced Formula: Ca4Zn51
  • Formula Anonymous: A4B51
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -80.70976853
  • Final energy per atom: -1.467450336909091
  • 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.