Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1196377

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-1196377
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 108
  • Number of elements: 4
  • Element list: ['Ba', 'Fe', 'P', 'O']
  • Chemical System: Ba-Fe-O-P
  • Density: 3.610119669500656
  • Atomic Density: 0.06872917743908188
  • Unit Cell Volume: 1571.3850219686656
  • Molar Volume: 8.762131287454627
  • Full Formula: Ba8 Fe12 P16 O72
  • Reduced Formula: Ba2Fe3(P2O9)2
  • Formula Anonymous: A2B3C4D18
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -816.98079661
  • Final energy per atom: -7.564637005648148
  • 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.