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Ta2AlAs

Alexandria ALEX

Alex-ID: agm002789367 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Ta2AlAs
Alex-ID
agm002789367
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
147.33
ų
Cell a
3.9115
Å
Cell b
3.9115
Å
Cell c
10.0187
Å
α angle
78.74
°
β angle
78.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2AlAs
As
2.00 · 25.0%
Al
2.00 · 25.0%
Ta
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6022
eV/atom
Formation energy
0.1824
eV/atom
Corrected total energy
-62.7415
eV
Raw total energy
-62.7415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
6.2844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

TaAl3 Ta5As4 Ta2Al

Computed at

2016-12-17 20:35:18

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: agm002789367).

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 agm002789367
data_agm002789367
_cell_length_a     3.91147
_cell_length_b     3.91147
_cell_length_c     10.01873
_cell_angle_alpha  78.74313
_cell_angle_beta   78.74313
_cell_angle_gamma  90.00000
_cell_volume       147.32582
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.61996 0.12500 0.25000 1.00000
  Ta2 Ta 0.13004 0.62500 0.25000 1.00000
  Ta3 Ta 0.37500 0.38004 0.75000 1.00000
  Ta4 Ta 0.87500 0.86996 0.75000 1.00000
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