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  1. Third-Parties
  2. MatprojStructure
  3. mp-560511

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-560511
  • 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: 36
  • Number of elements: 4
  • Element list: ['Ca', 'H', 'C', 'O']
  • Chemical System: C-Ca-H-O
  • Density: 1.919910402262718
  • Atomic Density: 0.07997496960876503
  • Unit Cell Volume: 450.1408400167057
  • Molar Volume: 7.530031945570118
  • Full Formula: Ca4 H8 C8 O16
  • Reduced Formula: CaH2(CO2)2
  • Formula Anonymous: AB2C2D4
  • Spacegroup Number: 96
  • Spacegroup Symbol: P4_32_12
  • Crystal System: tetragonal
  • Pointgroup: 422

Thermodynamics:

  • Final energy: -252.46658471
  • Final energy per atom: -7.012960686388889
  • 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.