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  1. Third-Parties
  2. MatprojStructure
  3. mp-554591

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-554591
  • Created at: Sept. 4, 2022, 2:47 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: ['K', 'Ca', 'C', 'O']
  • Chemical System: C-Ca-K-O
  • Density: 2.552746958973659
  • Atomic Density: 0.07269003283316161
  • Unit Cell Volume: 440.22541678370817
  • Molar Volume: 8.284685706253617
  • Full Formula: K4 Ca4 C6 O18
  • Reduced Formula: K2Ca2(CO3)3
  • Formula Anonymous: A2B2C3D9
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -236.12603628
  • Final energy per atom: -7.37893863375
  • 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.