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Th3(AlCu)4

Alexandria ALEX

Alex-ID: agm005708006 · Space group: Immm (#71)

Basic Information

Formula
Th3(AlCu)4
Alex-ID
agm005708006
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
223.97
ų
Cell a
4.3497
Å
Cell b
4.1658
Å
Cell c
12.7219
Å
α angle
99.42
°
β angle
99.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(AlCu)4
Th
3.00 · 27.3%
Al
4.00 · 36.4%
Cu
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.3041
eV/atom
Corrected total energy
-57.2345
eV
Raw total energy
-57.2345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
10.5038
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

ThAl2Cu ThCu2

Computed at

2023-07-01 23:32:27.926269

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: agm005708006).

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 agm005708006
data_agm005708006
_cell_length_a     4.34973
_cell_length_b     4.16580
_cell_length_c     12.72191
_cell_angle_alpha  99.42320
_cell_angle_beta   99.84329
_cell_angle_gamma  90.00000
_cell_volume       223.97082
_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 0.34698 0.84698 0.69395 1.00000
  Th2 Th 0.65302 0.15302 0.30605 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.80154 0.30154 0.60309 1.00000
  Al2 Al 0.44747 0.44747 0.89493 1.00000
  Al3 Al 0.55253 0.55253 0.10507 1.00000
  Al4 Al 0.19846 0.69846 0.39691 1.00000
  Cu1 Cu 0.25067 0.25067 0.50135 1.00000
  Cu2 Cu 0.09896 0.59896 0.19792 1.00000
  Cu3 Cu 0.90104 0.40104 0.80208 1.00000
  Cu4 Cu 0.74933 0.74933 0.49865 1.00000
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