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  1. Third-Parties
  2. MatprojStructure
  3. mp-1229268

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-1229268
  • 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: 140
  • Number of elements: 3
  • Element list: ['Ca', 'Mo', 'O']
  • Chemical System: Ca-Mo-O
  • Density: 4.471915298823534
  • Atomic Density: 0.07260425042907988
  • Unit Cell Volume: 1928.261763913568
  • Molar Volume: 8.29447411743814
  • Full Formula: Ca33 Mo27 O80
  • Reduced Formula: Ca33Mo27O80
  • Formula Anonymous: A27B33C80
  • Spacegroup Number: 87
  • Spacegroup Symbol: I4/m
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -1102.36283144
  • Final energy per atom: -7.874020224571429
  • 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.