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  1. Third-Parties
  2. MatprojStructure
  3. mp-728418

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-728418
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 78
  • Number of elements: 4
  • Element list: ['Zr', 'Cd', 'C', 'O']
  • Chemical System: C-Cd-O-Zr
  • Density: 1.587965044769892
  • Atomic Density: 0.04474208260167377
  • Unit Cell Volume: 1743.3251977654272
  • Molar Volume: 13.459679142818256
  • Full Formula: Zr3 Cd3 C24 O48
  • Reduced Formula: ZrCd(CO2)8
  • Formula Anonymous: ABC8D16
  • Spacegroup Number: 181
  • Spacegroup Symbol: P6_422
  • Crystal System: hexagonal
  • Pointgroup: 622

Thermodynamics:

  • Final energy: -617.50242137
  • Final energy per atom: -7.916697709871794
  • 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.