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Th3Al3Cd2

Alexandria ALEX

Alex-ID: agm009288472 · Space group: Cmcm (#63)

Basic Information

Formula
Th3Al3Cd2
Alex-ID
agm009288472
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
399.69
ų
Cell a
6.1565
Å
Cell b
6.1565
Å
Cell c
15.2910
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Al3Cd2
Th
6.00 · 37.5%
Al
6.00 · 37.5%
Cd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-0.2745
eV/atom
Corrected total energy
-75.0932
eV
Raw total energy
-75.0932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3412
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Th2Al ThAl2 ThCd2

Computed at

2024-03-02 22:27:05.269020

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: agm009288472).

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 agm009288472
data_agm009288472
_cell_length_a     6.15649
_cell_length_b     6.15649
_cell_length_c     15.29103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  136.39904
_cell_volume       399.68689
_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 0.07525 0.92475 0.88325 1.00000
  Th2 Th 0.92475 0.07525 0.38325 1.00000
  Th3 Th 0.07525 0.92475 0.61675 1.00000
  Th4 Th 0.92475 0.07525 0.11675 1.00000
  Th5 Th 0.36201 0.63799 0.75000 1.00000
  Th6 Th 0.63799 0.36201 0.25000 1.00000
  Al1 Al 0.39726 0.60274 0.95943 1.00000
  Al2 Al 0.60274 0.39726 0.45943 1.00000
  Al3 Al 0.39726 0.60274 0.54057 1.00000
  Al4 Al 0.60274 0.39726 0.04057 1.00000
  Al5 Al 0.64751 0.35249 0.75000 1.00000
  Al6 Al 0.35249 0.64751 0.25000 1.00000
  Cd1 Cd 0.21618 0.78382 0.40677 1.00000
  Cd2 Cd 0.78382 0.21618 0.90677 1.00000
  Cd3 Cd 0.21618 0.78382 0.09323 1.00000
  Cd4 Cd 0.78382 0.21618 0.59323 1.00000
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