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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194615

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-1194615
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 62
  • Number of elements: 5
  • Element list: ['Ca', 'Al', 'H', 'C', 'O']
  • Chemical System: Al-C-Ca-H-O
  • Density: 2.18505746007146
  • Atomic Density: 0.11518316304637342
  • Unit Cell Volume: 538.2731152732664
  • Molar Volume: 5.228316883063412
  • Full Formula: Ca2 Al4 H24 C4 O28
  • Reduced Formula: CaAl2H12(CO7)2
  • Formula Anonymous: AB2C2D12E14
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -393.94818732
  • Final energy per atom: -6.354003021290322
  • 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.