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  1. Third-Parties
  2. MatprojStructure
  3. mp-1247344

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-1247344
  • 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: 14
  • Number of elements: 3
  • Element list: ['Ca', 'Sc', 'N']
  • Chemical System: Ca-N-Sc
  • Density: 2.7648839390105806
  • Atomic Density: 0.056249039694459
  • Unit Cell Volume: 248.89313801705876
  • Molar Volume: 10.706210795263106
  • Full Formula: Ca6 Sc2 N6
  • Reduced Formula: Ca3ScN3
  • Formula Anonymous: AB3C3
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -88.91483293
  • Final energy per atom: -6.351059495
  • 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.