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  1. Third-Parties
  2. MatprojStructure
  3. mp-707040

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-707040
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 4
  • Element list: ['Ca', 'Al', 'H', 'N']
  • Chemical System: Al-Ca-H-N
  • Density: 1.2510355762251457
  • Atomic Density: 0.08929897087553897
  • Unit Cell Volume: 627.1068910530937
  • Molar Volume: 6.743796374085205
  • Full Formula: Ca2 Al4 H32 N18
  • Reduced Formula: CaAl2H16N9
  • Formula Anonymous: AB2C9D16
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -303.70964475
  • Final energy per atom: -5.423386513392857
  • 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.