Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1371798

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-1371798
  • 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: 23
  • Number of elements: 5
  • Element list: ['Ba', 'Tl', 'Zn', 'Cu', 'O']
  • Chemical System: Ba-Cu-O-Tl-Zn
  • Density: 7.247683039641484
  • Atomic Density: 0.07571674285556873
  • Unit Cell Volume: 303.7637269193285
  • Molar Volume: 7.953512701262598
  • Full Formula: Ba2 Tl2 Zn3 Cu4 O12
  • Reduced Formula: Ba2Tl2Zn3(CuO3)4
  • Formula Anonymous: A2B2C3D4E12
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -120.06386383999998
  • Final energy per atom: -5.220167993043478
  • 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.