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  1. Third-Parties
  2. MatprojStructure
  3. mp-1104786

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-1104786
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 4
  • Element list: ['Ca', 'Cr', 'H', 'N']
  • Chemical System: Ca-Cr-H-N
  • Density: 3.3140781168091715
  • Atomic Density: 0.06970008399356423
  • Unit Cell Volume: 215.2077750922801
  • Molar Volume: 8.640076761680884
  • Full Formula: Ca6 Cr2 H1 N6
  • Reduced Formula: Ca6Cr2HN6
  • Formula Anonymous: AB2C6D6
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -101.0042896
  • Final energy per atom: -6.733619306666667
  • 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.