Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228589

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-1228589
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 21
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Tl', 'Cu', 'O']
  • Chemical System: Ba-Ca-Cu-O-Tl
  • Density: 5.91898820401733
  • Atomic Density: 0.07271315052488697
  • Unit Cell Volume: 288.80608044637665
  • Molar Volume: 8.282051756152208
  • Full Formula: Ba2 Ca3 Tl1 Cu4 O11
  • Reduced Formula: Ba2Ca3TlCu4O11
  • Formula Anonymous: AB2C3D4E11
  • Spacegroup Number: 25
  • Spacegroup Symbol: Pmm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -126.00228731
  • Final energy per atom: -6.000108919523809
  • 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.