Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1182723

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-1182723
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 5
  • Element list: ['K', 'Fe', 'P', 'O', 'F']
  • Chemical System: F-Fe-K-O-P
  • Density: 2.4762442295657543
  • Atomic Density: 0.0556668715028923
  • Unit Cell Volume: 1077.8403452560212
  • Molar Volume: 10.818177126564597
  • Full Formula: K8 Fe8 P8 O28 F8
  • Reduced Formula: K2Fe2P2O7F2
  • Formula Anonymous: A2B2C2D2E7
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -422.74821673
  • Final energy per atom: -7.045803612166667
  • 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.