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Ta2Al2Tl3

Alexandria ALEX

Alex-ID: agm012224397 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ta2Al2Tl3
Alex-ID
agm012224397
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
156.95
ų
Cell a
11.9171
Å
Cell b
11.9171
Å
Cell c
3.1586
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Al2Tl3
Ta
2.00 · 28.6%
Al
2.00 · 28.6%
Tl
3.00 · 42.9%

Energy & Stability

Energy above hull
0.4284
eV/atom
Formation energy
0.2689
eV/atom
Corrected total energy
-36.4130
eV
Raw total energy
-36.4130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_6_spg65

Decomposition

Ta2Al TaAl3 Tl

Computed at

2024-05-28 06:00:51.210024

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: agm012224397).

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 agm012224397
data_agm012224397
_cell_length_a     11.91712
_cell_length_b     11.91712
_cell_length_c     3.15864
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.52053
_cell_volume       156.94613
_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 0.18423 0.81577 0.00000 1.00000
  Ta2 Ta 0.81577 0.18423 0.00000 1.00000
  Al1 Al 0.28248 0.71752 0.50000 1.00000
  Al2 Al 0.71752 0.28248 0.50000 1.00000
  Tl1 Tl 0.40243 0.59757 0.50000 1.00000
  Tl2 Tl 0.59757 0.40243 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
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