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  1. Third-Parties
  2. MatprojStructure
  3. mp-530696

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-530696
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 75
  • Number of elements: 3
  • Element list: ['Ca', 'H', 'N']
  • Chemical System: Ca-H-N
  • Density: 2.4031920499800696
  • Atomic Density: 0.05717669831325942
  • Unit Cell Volume: 1311.723170671562
  • Molar Volume: 10.532508762583534
  • Full Formula: Ca40 H15 N20
  • Reduced Formula: Ca8H3N4
  • Formula Anonymous: A3B4C8
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -362.40829338
  • Final energy per atom: -4.8321105784
  • 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.