Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1104244

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-1104244
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 13
  • Number of elements: 4
  • Element list: ['Ba', 'Co', 'P', 'O']
  • Chemical System: Ba-Co-O-P
  • Density: 3.584757667494965
  • Atomic Density: 0.06304653558863023
  • Unit Cell Volume: 206.1968969210802
  • Molar Volume: 9.551897981030427
  • Full Formula: Ba1 Co2 P2 O8
  • Reduced Formula: BaCo2(PO4)2
  • Formula Anonymous: AB2C2D8
  • Spacegroup Number: 147
  • Spacegroup Symbol: P-3
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -99.89868078
  • Final energy per atom: -7.684513906153847
  • 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.