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Th3AlTc

Alexandria ALEX

Alex-ID: agm005803218 · Space group: C2/m (#12)

Basic Information

Formula
Th3AlTc
Alex-ID
agm005803218
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.97
ų
Cell a
4.4271
Å
Cell b
7.6279
Å
Cell c
8.9215
Å
α angle
75.40
°
β angle
75.63
°
γ angle
73.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3AlTc
Th
6.00 · 60.0%
Al
2.00 · 20.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
-0.1072
eV/atom
Corrected total energy
-73.8291
eV
Raw total energy
-73.8291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
12.4557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1539_spg12

Decomposition

Th7Tc3 Th2Al Th2Al3Tc

Computed at

2023-07-07 13:15:20.895472

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: agm005803218).

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 agm005803218
data_agm005803218
_cell_length_a     4.42710
_cell_length_b     7.62790
_cell_length_c     8.92146
_cell_angle_alpha  75.39914
_cell_angle_beta   75.63401
_cell_angle_gamma  73.13060
_cell_volume       273.97354
_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 0.83952 0.00697 0.31399 1.00000
  Th2 Th 0.16048 0.99303 0.68601 1.00000
  Th3 Th 0.59210 0.76348 0.05232 1.00000
  Th4 Th 0.40790 0.23652 0.94768 1.00000
  Th5 Th 0.86618 0.57153 0.69611 1.00000
  Th6 Th 0.13382 0.42847 0.30389 1.00000
  Al1 Al 0.43337 0.70049 0.43277 1.00000
  Al2 Al 0.56663 0.29951 0.56723 1.00000
  Tc1 Tc 0.23031 0.62819 0.91118 1.00000
  Tc2 Tc 0.76969 0.37181 0.08882 1.00000
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