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  1. Third-Parties
  2. MatprojStructure
  3. mp-644256

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-644256
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 4
  • Element list: ['Li', 'H', 'C', 'O']
  • Chemical System: C-H-Li-O
  • Density: 1.424250517163792
  • Atomic Density: 0.08705659482686971
  • Unit Cell Volume: 321.6298553335778
  • Molar Volume: 6.917500933704437
  • Full Formula: Li4 H8 C4 O12
  • Reduced Formula: LiH2CO3
  • Formula Anonymous: ABC2D3
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -165.99444831
  • Final energy per atom: -5.928373153928571
  • 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.