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  1. Third-Parties
  2. MatprojStructure
  3. mp-989399

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-989399
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 4
  • Element list: ['Ca', 'Al', 'N', 'F']
  • Chemical System: Al-Ca-F-N
  • Density: 2.2720202312357385
  • Atomic Density: 0.041786541823457334
  • Unit Cell Volume: 239.31149991422336
  • Molar Volume: 14.41167537970181
  • Full Formula: Ca6 Al2 N1 F1
  • Reduced Formula: Ca6Al2NF
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -39.423540030000005
  • Final energy per atom: -3.9423540030000006
  • 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.