Ba2Ca3Tl2(CuO3)4

Alexandria ALEX

Alex-ID: agm005288875 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ba2Ca3Tl2(CuO3)4

Alex-ID

agm005288875

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

354.78

Å³

Cell a

3.9080

Cell b

4.0109

Cell c

22.7356

α angle

90.81

β angle

95.35

γ angle

90.21

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2Ca3Tl2(CuO3)4

2.00 · 8.7%

3.00 · 13.0%

2.00 · 8.7%

4.00 · 17.4%

12.00 · 52.2%

Energy & Stability

Energy above hull

0.2338

eV/atom

Formation energy

-1.7429

eV/atom

Corrected total energy

-130.8092

Raw total energy

-122.3817

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0040

DOS at Fermi level

7.0163

Total magnetisation

0.2942

μB

Additional Information

Prototype ID

A2B2C3D4E12_16_spg1

Decomposition

Ba(CuO2)2 CaTl2O2 CaO

Computed at

2023-05-10 06:40:30.597195

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: agm005288875).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005288875
data_agm005288875
_cell_length_a     3.90800
_cell_length_b     4.01091
_cell_length_c     22.73564
_cell_angle_alpha  90.81274
_cell_angle_beta   95.35061
_cell_angle_gamma  90.20887
_cell_volume       354.77992
_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 0.15069 0.09416 0.65595 1.00000
  Ba2 Ba 0.94050 0.97033 0.28337 1.00000
  Ca1 Ca 0.84847 0.95681 0.12840 1.00000
  Ca2 Ca 0.95234 0.11139 0.83615 1.00000
  Ca3 Ca 0.03685 0.12625 0.97688 1.00000
  Tl1 Tl 0.50445 0.49611 0.40174 1.00000
  Tl2 Tl 0.57882 0.26226 0.52773 1.00000
  Cu1 Cu 0.39228 0.46394 0.19533 1.00000
  Cu2 Cu 0.06069 0.77490 0.49647 1.00000
  Cu3 Cu 0.68237 0.60059 0.73331 1.00000
  Cu4 Cu 0.48812 0.61968 0.90716 1.00000
  O1 O 0.19089 0.61007 0.80392 1.00000
  O2 O 0.18858 0.60178 0.73760 1.00000
  O3 O 0.88656 0.46085 0.18366 1.00000
  O4 O 0.48858 0.11927 0.90065 1.00000
  O5 O 0.01502 0.88611 0.41727 1.00000
  O6 O 0.10356 0.60484 0.57331 1.00000
  O7 O 0.39096 0.96430 0.19388 1.00000
  O8 O 0.45230 0.47263 0.30593 1.00000
  O9 O 0.69506 0.10068 0.73098 1.00000
  O10 O 0.55807 0.16767 0.03957 1.00000
  O11 O 0.99235 0.62423 0.91902 1.00000
  O12 O 0.34634 0.89070 0.05858 1.00000

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