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  1. Third-Parties
  2. MatprojStructure
  3. mp-560832

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-560832
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 4
  • Element list: ['Ca', 'H', 'C', 'O']
  • Chemical System: C-Ca-H-O
  • Density: 2.352667746221619
  • Atomic Density: 0.09597178534150506
  • Unit Cell Volume: 750.2204918226321
  • Molar Volume: 6.274907503878222
  • Full Formula: Ca9 H18 C9 O36
  • Reduced Formula: CaH2CO4
  • Formula Anonymous: ABC2D4
  • Spacegroup Number: 144
  • Spacegroup Symbol: P3_1
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -494.22522643
  • Final energy per atom: -6.8642392559722225
  • 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.