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Th3Al3Cu8

Alexandria ALEX

Alex-ID: agm005687210 · Space group: C2/m (#12)

Basic Information

Formula
Th3Al3Cu8
Alex-ID
agm005687210
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.62
ų
Cell a
4.2486
Å
Cell b
8.0211
Å
Cell c
8.3693
Å
α angle
65.36
°
β angle
75.30
°
γ angle
74.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Al3Cu8
Th
3.00 · 21.4%
Al
3.00 · 21.4%
Cu
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.2537
eV/atom
Corrected total energy
-70.3352
eV
Raw total energy
-70.3352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

ThAl2Cu3 ThAlCu4 ThCu2

Computed at

2023-06-29 09:31:05.957153

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: agm005687210).

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 agm005687210
data_agm005687210
_cell_length_a     4.24859
_cell_length_b     8.02114
_cell_length_c     8.36930
_cell_angle_alpha  65.35989
_cell_angle_beta   75.29635
_cell_angle_gamma  74.64275
_cell_volume       246.61784
_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 0.30287 0.73489 0.65937 1.00000
  Th2 Th 0.69713 0.26511 0.34063 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.67832 0.65690 0.98645 1.00000
  Al3 Al 0.32168 0.34310 0.01355 1.00000
  Cu1 Cu 0.11393 0.15514 0.61699 1.00000
  Cu2 Cu 0.88607 0.84486 0.38301 1.00000
  Cu3 Cu 0.87091 0.42335 0.83483 1.00000
  Cu4 Cu 0.12909 0.57665 0.16517 1.00000
  Cu5 Cu 0.50996 0.68319 0.29690 1.00000
  Cu6 Cu 0.49004 0.31681 0.70310 1.00000
  Cu7 Cu 0.35634 0.02324 0.26407 1.00000
  Cu8 Cu 0.64366 0.97676 0.73593 1.00000
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