Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1214629

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-1214629
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 37
  • Number of elements: 6
  • Element list: ['Ba', 'Zn', 'Cr', 'Ga', 'Sn', 'O']
  • Chemical System: Ba-Cr-Ga-O-Sn-Zn
  • Density: 5.564264493416971
  • Atomic Density: 0.08274892059967125
  • Unit Cell Volume: 447.13574185458316
  • Molar Volume: 7.277606422365738
  • Full Formula: Ba2 Zn2 Cr7 Ga2 Sn2 O22
  • Reduced Formula: Ba2Zn2Cr7Ga2(SnO11)2
  • Formula Anonymous: A2B2C2D2E7F22
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -285.29888500000004
  • Final energy per atom: -7.710780675675677
  • 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.