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  1. Third-Parties
  2. MatprojStructure
  3. mp-1044218

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-1044218
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 13
  • Number of elements: 3
  • Element list: ['Ca', 'Mo', 'O']
  • Chemical System: Ca-Mo-O
  • Density: 4.61925227054001
  • Atomic Density: 0.06553270735682669
  • Unit Cell Volume: 198.37422448022454
  • Molar Volume: 9.189519253659617
  • Full Formula: Ca1 Mo4 O8
  • Reduced Formula: Ca(MoO2)4
  • Formula Anonymous: AB4C8
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -111.42638958
  • Final energy per atom: -8.571260736923078
  • 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.