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Ba3(TlCu)2

Alexandria ALEX

Alex-ID: agm010035503 · Space group: Immm (#71)

Basic Information

Formula
Ba3(TlCu)2
Alex-ID
agm010035503
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
245.53
ų
Cell a
11.0946
Å
Cell b
11.0946
Å
Cell c
11.0946
Å
α angle
155.78
°
β angle
153.97
°
γ angle
35.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(TlCu)2
Ba
3.00 · 42.9%
Tl
2.00 · 28.6%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-0.1471
eV/atom
Corrected total energy
-19.8506
eV
Raw total energy
-19.8506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
5.3971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1746_spg12

Decomposition

Ba2Tl BaTl Cu

Computed at

2024-03-25 03:47:43.270447

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: agm010035503).

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 agm010035503
data_agm010035503
_cell_length_a     11.09465
_cell_length_b     11.09465
_cell_length_c     11.09465
_cell_angle_alpha  155.78301
_cell_angle_beta   153.96987
_cell_angle_gamma  35.84913
_cell_volume       245.52987
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.32061 0.82061 0.50000 1.00000
  Ba3 Ba 0.67939 0.17939 0.50000 1.00000
  Tl1 Tl 0.86993 0.36993 0.50000 1.00000
  Tl2 Tl 0.13007 0.63007 0.50000 1.00000
  Cu1 Cu 0.44013 0.44013 0.00000 1.00000
  Cu2 Cu 0.55987 0.55987 0.00000 1.00000
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