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  1. Third-Parties
  2. MatprojStructure
  3. mp-1170750

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-1170750
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 4
  • Element list: ['Ca', 'Si', 'Mo', 'O']
  • Chemical System: Ca-Mo-O-Si
  • Density: 4.045746388513865
  • Atomic Density: 0.08281976200525028
  • Unit Cell Volume: 965.9530293618626
  • Molar Volume: 7.271381387956937
  • Full Formula: Ca12 Si12 Mo8 O48
  • Reduced Formula: Ca3Si3(MoO6)2
  • Formula Anonymous: A2B3C3D12
  • Spacegroup Number: 230
  • Spacegroup Symbol: Ia-3d
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -658.73448118
  • Final energy per atom: -8.23418101475
  • 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.