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  1. Third-Parties
  2. MatprojStructure
  3. mp-1104693

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-1104693
  • 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: 14
  • Number of elements: 4
  • Element list: ['Li', 'Ca', 'H', 'C']
  • Chemical System: C-Ca-H-Li
  • Density: 2.3490371017962053
  • Atomic Density: 0.07976960347739466
  • Unit Cell Volume: 175.50544806164618
  • Molar Volume: 7.549417945529304
  • Full Formula: Li2 Ca4 H2 C6
  • Reduced Formula: LiCa2HC3
  • Formula Anonymous: ABC2D3
  • Spacegroup Number: 127
  • Spacegroup Symbol: P4/mbm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -77.8438769
  • Final energy per atom: -5.560276921428572
  • 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.