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  1. Third-Parties
  2. MatprojStructure
  3. mp-642740

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-642740
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 4
  • Element list: ['Cs', 'Li', 'H', 'N']
  • Chemical System: Cs-H-Li-N
  • Density: 2.7474601197899617
  • Atomic Density: 0.0770047654877075
  • Unit Cell Volume: 311.66902266368425
  • Molar Volume: 7.820478020884735
  • Full Formula: Cs3 Li3 H12 N6
  • Reduced Formula: CsLi(H2N)2
  • Formula Anonymous: ABC2D4
  • Spacegroup Number: 180
  • Spacegroup Symbol: P6_222
  • Crystal System: hexagonal
  • Pointgroup: 622

Thermodynamics:

  • Final energy: -111.49608103
  • Final energy per atom: -4.645670042916667
  • 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.