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Ta5Al

Alexandria ALEX

Alex-ID: agm005484522 · Space group: Cm (#8)

Basic Information

Formula
Ta5Al
Alex-ID
agm005484522
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
108.52
ų
Cell a
5.5997
Å
Cell b
5.5997
Å
Cell c
7.3321
Å
α angle
76.79
°
β angle
76.79
°
γ angle
29.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5Al
Ta
5.00 · 83.3%
Al
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2057
eV/atom
Formation energy
0.0795
eV/atom
Corrected total energy
-62.5318
eV
Raw total energy
-62.5318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1035
eV
DOS at Fermi level
6.1107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

Ta2Al Ta

Computed at

2023-03-18 05:17:35.650735

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: agm005484522).

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 agm005484522
data_agm005484522
_cell_length_a     5.59970
_cell_length_b     5.59970
_cell_length_c     7.33207
_cell_angle_alpha  76.79396
_cell_angle_beta   76.79396
_cell_angle_gamma  29.05970
_cell_volume       108.51701
_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 0.34271 0.34271 0.30659 1.00000
  Ta2 Ta 0.67042 0.67042 0.65939 1.00000
  Ta3 Ta 0.60259 0.60259 0.28465 1.00000
  Ta4 Ta 0.93436 0.93436 0.63213 1.00000
  Ta5 Ta 0.27572 0.27572 0.95819 1.00000
  Al1 Al 0.00754 0.00754 0.99237 1.00000
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