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Ta3Tl

Alexandria ALEX

Alex-ID: agm005497522 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta3Tl
Alex-ID
agm005497522
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
152.74
ų
Cell a
8.1875
Å
Cell b
8.1875
Å
Cell c
8.1875
Å
α angle
148.10
°
β angle
148.10
°
γ angle
45.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Tl
Ta
6.00 · 75.0%
Tl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3720
eV/atom
Formation energy
0.3720
eV/atom
Corrected total energy
-72.8727
eV
Raw total energy
-72.8727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0296
eV
DOS at Fermi level
6.8854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Tl Ta

Computed at

2023-03-19 04:51:11.244814

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: agm005497522).

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 agm005497522
data_agm005497522
_cell_length_a     8.18749
_cell_length_b     8.18749
_cell_length_c     8.18749
_cell_angle_alpha  148.10196
_cell_angle_beta   148.10196
_cell_angle_gamma  45.73488
_cell_volume       152.73580
_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
  Ta1 Ta 0.00000 0.50000 0.50000 1.00000
  Ta2 Ta 0.50000 0.00000 0.50000 1.00000
  Ta3 Ta 0.75000 0.25000 0.50000 1.00000
  Ta4 Ta 0.25000 0.75000 0.50000 1.00000
  Ta5 Ta 0.87708 0.87708 0.00000 1.00000
  Ta6 Ta 0.12292 0.12292 0.00000 1.00000
  Tl1 Tl 0.62575 0.62575 0.00000 1.00000
  Tl2 Tl 0.37425 0.37425 0.00000 1.00000
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