Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-725402

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-725402
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 5
  • Element list: ['K', 'Ba', 'Fe', 'P', 'O']
  • Chemical System: Ba-Fe-K-O-P
  • Density: 3.779668101698925
  • Atomic Density: 0.07547120340966226
  • Unit Cell Volume: 1007.0066007489957
  • Molar Volume: 7.979388810473123
  • Full Formula: K4 Ba4 Fe8 P12 O48
  • Reduced Formula: KBaFe2(PO4)3
  • Formula Anonymous: ABC2D3E12
  • Spacegroup Number: 198
  • Spacegroup Symbol: P2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -560.78721514
  • Final energy per atom: -7.378779146578947
  • 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.