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Th3Al2

Alexandria ALEX

Alex-ID: agm005277075 · Space group: P4/mbm (#127)

Basic Information

Formula
Th3Al2
Alex-ID
agm005277075
Elements
2
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
278.73
ų
Cell a
8.0912
Å
Cell b
8.0912
Å
Cell c
4.2576
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Al2
Th
6.00 · 60.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-0.2231
eV/atom
Corrected total energy
-61.7474
eV
Raw total energy
-61.7474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2612
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3_126_spg127

Decomposition

Th2Al ThAl2

Computed at

2023-04-21 04:29:14.361325

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: agm005277075).

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 agm005277075
data_agm005277075
_cell_length_a     8.09115
_cell_length_b     8.09115
_cell_length_c     4.25765
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.73419
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.17703 0.67703 0.50000 1.00000
  Th4 Th 0.32297 0.17703 0.50000 1.00000
  Th5 Th 0.67703 0.82297 0.50000 1.00000
  Th6 Th 0.82297 0.32297 0.50000 1.00000
  Al1 Al 0.38280 0.88280 0.00000 1.00000
  Al2 Al 0.11720 0.38280 0.00000 1.00000
  Al3 Al 0.88280 0.61720 0.00000 1.00000
  Al4 Al 0.61720 0.11720 0.00000 1.00000
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