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  1. Third-Parties
  2. MatprojStructure
  3. mp-1202069

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-1202069
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 6
  • Element list: ['Fe', 'P', 'N', 'Cl', 'O', 'F']
  • Chemical System: Cl-F-Fe-N-O-P
  • Density: 2.4561044294472754
  • Atomic Density: 0.059087763757844955
  • Unit Cell Volume: 1150.8304879954403
  • Molar Volume: 10.191857631776518
  • Full Formula: Fe8 P8 N8 Cl8 O24 F12
  • Reduced Formula: Fe2P2N2Cl2(O2F)3
  • Formula Anonymous: A2B2C2D2E3F6
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -423.91221602
  • Final energy per atom: -6.234003176764706
  • 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.