Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1519678

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-1519678
  • 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: 10
  • Number of elements: 5
  • Element list: ['Ba', 'Sr', 'Ca', 'Cr', 'O']
  • Chemical System: Ba-Ca-Cr-O-Sr
  • Density: 4.901866901248937
  • Atomic Density: 0.07147332129100464
  • Unit Cell Volume: 139.91234518520355
  • Molar Volume: 8.425718367670038
  • Full Formula: Ba1 Sr1 Ca1 Cr1 O6
  • Reduced Formula: BaSrCaCrO6
  • Formula Anonymous: ABCDE6
  • Spacegroup Number: 216
  • Spacegroup Symbol: F-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -70.82905545
  • Final energy per atom: -7.082905545
  • 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.