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  1. Third-Parties
  2. MatprojStructure
  3. mp-29532

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-29532
  • 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: 3
  • Element list: ['Ca', 'Re', 'O']
  • Chemical System: Ca-O-Re
  • Density: 5.060365606877377
  • Atomic Density: 0.07571616417702758
  • Unit Cell Volume: 1030.1631210164414
  • Molar Volume: 7.9535734878486215
  • Full Formula: Ca22 Re8 O48
  • Reduced Formula: Ca11(ReO6)4
  • Formula Anonymous: A4B11C24
  • Spacegroup Number: 80
  • Spacegroup Symbol: I4_1
  • Crystal System: tetragonal
  • Pointgroup: 4

Thermodynamics:

  • Final energy: -607.89930708
  • Final energy per atom: -7.79358086
  • 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.