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Ba2Ca3Tl2(CuO3)4

Alexandria ALEX

Alex-ID: agm005221745 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba2Ca3Tl2(CuO3)4
Alex-ID
agm005221745
Elements
5
Sites
23
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
325.96
ų
Cell a
21.8314
Å
Cell b
21.8314
Å
Cell c
21.8314
Å
α angle
169.81
°
β angle
169.81
°
γ angle
14.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ca3Tl2(CuO3)4
Ba
2.00 · 8.7%
Ca
3.00 · 13.0%
Tl
2.00 · 8.7%
Cu
4.00 · 17.4%
O
12.00 · 52.2%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-1.9567
eV/atom
Corrected total energy
-135.7276
eV
Raw total energy
-127.3001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
5.6969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4E12_4_spg139

Decomposition

Ba(CuO2)2 CaTl2O2 CaO

Computed at

2024-10-14 12:39:10

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221745).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005221745
data_agm005221745
_cell_length_a     21.83143
_cell_length_b     21.83143
_cell_length_c     21.83143
_cell_angle_alpha  169.80518
_cell_angle_beta   169.80518
_cell_angle_gamma  14.43680
_cell_volume       325.95533
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.15644 0.15644 0.00000 1.00000
  Ba2 Ba 0.84356 0.84356 0.00000 1.00000
  Ca1 Ca 0.07466 0.07466 0.00000 1.00000
  Ca2 Ca 0.92534 0.92534 0.00000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.72344 0.72344 0.00000 1.00000
  Tl2 Tl 0.27656 0.27656 0.00000 1.00000
  Cu1 Cu 0.53754 0.53754 0.00000 1.00000
  Cu2 Cu 0.39047 0.39047 0.00000 1.00000
  Cu3 Cu 0.60953 0.60953 0.00000 1.00000
  Cu4 Cu 0.46246 0.46246 0.00000 1.00000
  O1 O 0.88950 0.38950 0.50000 1.00000
  O2 O 0.03701 0.53701 0.50000 1.00000
  O3 O 0.22844 0.22844 0.00000 1.00000
  O4 O 0.46299 0.96299 0.50000 1.00000
  O5 O 0.77156 0.77156 0.00000 1.00000
  O6 O 0.61050 0.11050 0.50000 1.00000
  O7 O 0.11050 0.61050 0.50000 1.00000
  O8 O 0.32350 0.32350 0.00000 1.00000
  O9 O 0.38950 0.88950 0.50000 1.00000
  O10 O 0.53701 0.03701 0.50000 1.00000
  O11 O 0.96299 0.46299 0.50000 1.00000
  O12 O 0.67650 0.67650 0.00000 1.00000
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