Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1838903

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-1838903
  • 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: 23
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Tl', 'Cr', 'O']
  • Chemical System: Ba-Ca-Cr-O-Tl
  • Density: 5.7483760193139215
  • Atomic Density: 0.06615006179287053
  • Unit Cell Volume: 347.69430861633566
  • Molar Volume: 9.103756817123713
  • Full Formula: Ba2 Ca3 Tl2 Cr4 O12
  • Reduced Formula: Ba2Ca3Tl2Cr4O12
  • Formula Anonymous: A2B2C3D4E12
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -165.87695263
  • Final energy per atom: -7.2120414186956525
  • 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.