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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227890

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-1227890
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 53
  • Number of elements: 4
  • Element list: ['Ca', 'H', 'C', 'O']
  • Chemical System: C-Ca-H-O
  • Density: 1.907026547261768
  • Atomic Density: 0.09050758917681888
  • Unit Cell Volume: 585.5862528440272
  • Molar Volume: 6.653741210844682
  • Full Formula: Ca4 H16 C8 O25
  • Reduced Formula: Ca4H16C8O25
  • Formula Anonymous: A4B8C16D25
  • Spacegroup Number: 79
  • Spacegroup Symbol: I4
  • Crystal System: tetragonal
  • Pointgroup: 4

Thermodynamics:

  • Final energy: -350.22614455
  • Final energy per atom: -6.608040463207548
  • 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.