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Ta17Al12

Alexandria ALEX

Alex-ID: agm005274109 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
Ta17Al12
Alex-ID
agm005274109
Elements
2
Sites
29
Space group
I-43m (#217)
Crystal system
cubic
Volume
495.44
ų
Cell a
8.6338
Å
Cell b
8.6338
Å
Cell c
8.6338
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta17Al12
Ta
17.00 · 58.6%
Al
12.00 · 41.4%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-0.1448
eV/atom
Corrected total energy
-250.6411
eV
Raw total energy
-250.6411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6596
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A12B17_0_spg217

Decomposition

Ta2Al TaAl3

Computed at

2023-05-12 10:32:06.782134

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: agm005274109).

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 agm005274109
data_agm005274109
_cell_length_a     8.63384
_cell_length_b     8.63384
_cell_length_c     8.63384
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       495.43889
_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 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.64783 1.00000
  Ta3 Ta 0.64783 0.00000 0.00000 1.00000
  Ta4 Ta 0.00000 0.64783 0.00000 1.00000
  Ta5 Ta 0.35217 0.35217 0.35217 1.00000
  Ta6 Ta 0.67816 0.00000 0.40839 1.00000
  Ta7 Ta 0.32184 0.32184 0.73023 1.00000
  Ta8 Ta 0.00000 0.67816 0.40839 1.00000
  Ta9 Ta 0.40839 0.00000 0.67816 1.00000
  Ta10 Ta 0.40839 0.67816 0.00000 1.00000
  Ta11 Ta 0.73023 0.32184 0.32184 1.00000
  Ta12 Ta 0.32184 0.73023 0.32184 1.00000
  Ta13 Ta 0.67816 0.40839 0.00000 1.00000
  Ta14 Ta 0.00000 0.40839 0.67816 1.00000
  Ta15 Ta 0.59161 0.26977 0.59161 1.00000
  Ta16 Ta 0.59161 0.59161 0.26977 1.00000
  Ta17 Ta 0.26977 0.59161 0.59161 1.00000
  Al1 Al 0.18645 0.00000 0.36817 1.00000
  Al2 Al 0.81355 0.81355 0.18172 1.00000
  Al3 Al 0.00000 0.18645 0.36817 1.00000
  Al4 Al 0.36817 0.00000 0.18645 1.00000
  Al5 Al 0.36817 0.18645 0.00000 1.00000
  Al6 Al 0.18172 0.81355 0.81355 1.00000
  Al7 Al 0.81355 0.18172 0.81355 1.00000
  Al8 Al 0.18645 0.36817 0.00000 1.00000
  Al9 Al 0.00000 0.36817 0.18645 1.00000
  Al10 Al 0.63183 0.81828 0.63183 1.00000
  Al11 Al 0.63183 0.63183 0.81828 1.00000
  Al12 Al 0.81828 0.63183 0.63183 1.00000
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