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  1. Third-Parties
  2. MatprojStructure
  3. mp-1245388

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-1245388
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 3
  • Element list: ['Ca', 'Hf', 'N']
  • Chemical System: Ca-Hf-N
  • Density: 3.6799878340654133
  • Atomic Density: 0.05713004295766069
  • Unit Cell Volume: 490.1099062843505
  • Molar Volume: 10.541110155409882
  • Full Formula: Ca14 Hf2 N12
  • Reduced Formula: Ca7HfN6
  • Formula Anonymous: AB6C7
  • Spacegroup Number: 72
  • Spacegroup Symbol: Ibam
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -179.74000304999998
  • Final energy per atom: -6.4192858232142855
  • 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.