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  1. Third-Parties
  2. MatprojStructure
  3. mp-558539

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-558539
  • 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: 32
  • Number of elements: 4
  • Element list: ['Cs', 'Ba', 'C', 'O']
  • Chemical System: Ba-C-Cs-O
  • Density: 4.114280127335027
  • Atomic Density: 0.05502192987292009
  • Unit Cell Volume: 581.5862888471548
  • Molar Volume: 10.944982798511202
  • Full Formula: Cs4 Ba4 C6 O18
  • Reduced Formula: Cs2Ba2(CO3)3
  • Formula Anonymous: A2B2C3D9
  • Spacegroup Number: 199
  • Spacegroup Symbol: I2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -234.27117451
  • Final energy per atom: -7.3209742034375
  • 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.