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TlCu

Alexandria ALEX

Alex-ID: agm004445384 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
TlCu
Alex-ID
agm004445384
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
714.11
ų
Cell a
8.2289
Å
Cell b
13.3484
Å
Cell c
6.5012
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCu
Tl
16.00 · 50.0%
Cu
16.00 · 50.0%

Energy & Stability

Energy above hull
0.3653
eV/atom
Formation energy
0.3653
eV/atom
Corrected total energy
-92.7303
eV
Raw total energy
-92.7303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2289_spg70

Decomposition

Cu Tl

Computed at

2022-05-30 04:24:12.162156

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: agm004445384).

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 agm004445384
data_agm004445384
_cell_length_a     8.22889
_cell_length_b     13.34843
_cell_length_c     6.50120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       714.11025
_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
  Tl1 Tl 0.31535 0.00000 0.00000 1.00000
  Tl2 Tl 0.68465 0.00000 0.00000 1.00000
  Tl3 Tl 0.93465 0.75000 0.25000 1.00000
  Tl4 Tl 0.56535 0.75000 0.25000 1.00000
  Tl5 Tl 0.31535 0.50000 0.50000 1.00000
  Tl6 Tl 0.68465 0.50000 0.50000 1.00000
  Tl7 Tl 0.93465 0.25000 0.75000 1.00000
  Tl8 Tl 0.56535 0.25000 0.75000 1.00000
  Tl9 Tl 0.81535 0.00000 0.50000 1.00000
  Tl10 Tl 0.18465 0.00000 0.50000 1.00000
  Tl11 Tl 0.43465 0.75000 0.75000 1.00000
  Tl12 Tl 0.06535 0.75000 0.75000 1.00000
  Tl13 Tl 0.81535 0.50000 0.00000 1.00000
  Tl14 Tl 0.18465 0.50000 0.00000 1.00000
  Tl15 Tl 0.43465 0.25000 0.25000 1.00000
  Tl16 Tl 0.06535 0.25000 0.25000 1.00000
  Cu1 Cu 0.00000 0.90793 0.00000 1.00000
  Cu2 Cu 0.00000 0.09207 0.00000 1.00000
  Cu3 Cu 0.25000 0.84207 0.25000 1.00000
  Cu4 Cu 0.25000 0.65793 0.25000 1.00000
  Cu5 Cu 0.00000 0.40793 0.50000 1.00000
  Cu6 Cu 0.00000 0.59207 0.50000 1.00000
  Cu7 Cu 0.25000 0.34207 0.75000 1.00000
  Cu8 Cu 0.25000 0.15793 0.75000 1.00000
  Cu9 Cu 0.50000 0.90793 0.50000 1.00000
  Cu10 Cu 0.50000 0.09207 0.50000 1.00000
  Cu11 Cu 0.75000 0.84207 0.75000 1.00000
  Cu12 Cu 0.75000 0.65793 0.75000 1.00000
  Cu13 Cu 0.50000 0.40793 0.00000 1.00000
  Cu14 Cu 0.50000 0.59207 0.00000 1.00000
  Cu15 Cu 0.75000 0.34207 0.25000 1.00000
  Cu16 Cu 0.75000 0.15793 0.25000 1.00000
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