Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1195123

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-1195123
  • 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: 44
  • Number of elements: 4
  • Element list: ['Ba', 'Th', 'Cr', 'Te']
  • Chemical System: Ba-Cr-Te-Th
  • Density: 6.292943136492715
  • Atomic Density: 0.02871205197603137
  • Unit Cell Volume: 1532.4575212085472
  • Molar Volume: 20.974261139633082
  • Full Formula: Ba8 Th4 Cr4 Te28
  • Reduced Formula: Ba2ThCrTe7
  • Formula Anonymous: ABC2D7
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -226.73373428
  • Final energy per atom: -5.153039415454545
  • 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.