Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-698728

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-698728
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Y', 'Co', 'O']
  • Chemical System: Ba-Ca-Co-O-Y
  • Density: 4.664703627788752
  • Atomic Density: 0.06645276720511112
  • Unit Cell Volume: 391.2553395970582
  • Molar Volume: 9.062287415981102
  • Full Formula: Ba2 Ca1 Y1 Co8 O14
  • Reduced Formula: Ba2CaY(Co4O7)2
  • Formula Anonymous: ABC2D8E14
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -179.38524918000002
  • Final energy per atom: -6.899432660769231
  • 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.