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  1. Third-Parties
  2. MatprojStructure
  3. mp-1080591

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-1080591
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 4
  • Element list: ['Ca', 'Fe', 'As', 'F']
  • Chemical System: As-Ca-F-Fe
  • Density: 4.305460914098942
  • Atomic Density: 0.05463059735317608
  • Unit Cell Volume: 146.43808392358537
  • Molar Volume: 11.023384425156552
  • Full Formula: Ca2 Fe2 As2 F2
  • Reduced Formula: CaFeAsF
  • Formula Anonymous: ABCD
  • Spacegroup Number: 129
  • Spacegroup Symbol: P4/nmm1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -46.92519455
  • Final energy per atom: -5.86564931875
  • 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.