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Ta5Tl3

Alexandria ALEX

Alex-ID: agm007996450 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ta5Tl3
Alex-ID
agm007996450
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
321.59
ų
Cell a
7.9752
Å
Cell b
7.9752
Å
Cell c
7.9752
Å
α angle
125.86
°
β angle
125.86
°
γ angle
80.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5Tl3
Ta
10.00 · 62.5%
Tl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.5731
eV/atom
Formation energy
0.5731
eV/atom
Corrected total energy
-123.5541
eV
Raw total energy
-123.5541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
9.1915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_8_spg140

Decomposition

Tl Ta

Computed at

2024-06-01 21:48:58.760183

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: agm007996450).

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 agm007996450
data_agm007996450
_cell_length_a     7.97524
_cell_length_b     7.97524
_cell_length_c     7.97524
_cell_angle_alpha  125.86476
_cell_angle_beta   125.86476
_cell_angle_gamma  80.11054
_cell_volume       321.58566
_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 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Ta3 Ta 0.68287 0.48002 0.50000 1.00000
  Ta4 Ta 0.98002 0.18287 0.50000 1.00000
  Ta5 Ta 0.48002 0.98002 0.79714 1.00000
  Ta6 Ta 0.18287 0.68287 0.20286 1.00000
  Ta7 Ta 0.31713 0.51998 0.50000 1.00000
  Ta8 Ta 0.01998 0.81713 0.50000 1.00000
  Ta9 Ta 0.51998 0.01998 0.20286 1.00000
  Ta10 Ta 0.81713 0.31713 0.79714 1.00000
  Tl1 Tl 0.25000 0.25000 0.00000 1.00000
  Tl2 Tl 0.75000 0.75000 0.00000 1.00000
  Tl3 Tl 0.35262 0.14738 0.50000 1.00000
  Tl4 Tl 0.64738 0.85262 0.50000 1.00000
  Tl5 Tl 0.14738 0.64738 0.79477 1.00000
  Tl6 Tl 0.85262 0.35262 0.20523 1.00000
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