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Th5(CdIn)3

Alexandria ALEX

Alex-ID: agm005682189 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Th5(CdIn)3
Alex-ID
agm005682189
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
323.23
ų
Cell a
3.3256
Å
Cell b
10.5938
Å
Cell c
10.5938
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5(CdIn)3
Th
5.00 · 45.5%
Cd
3.00 · 27.3%
In
3.00 · 27.3%

Energy & Stability

Energy above hull
0.4473
eV/atom
Formation energy
0.2262
eV/atom
Corrected total energy
-45.7036
eV
Raw total energy
-45.7036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9979
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

Th3In ThCd2 ThIn

Computed at

2023-06-22 22:22:46.655439

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: agm005682189).

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 agm005682189
data_agm005682189
_cell_length_a     3.32562
_cell_length_b     10.59385
_cell_length_c     10.59384
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99806
_cell_angle_gamma  90.00093
_cell_volume       323.22911
_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 0.50000 0.66667 0.33333 1.00000
  Th2 Th 0.50000 0.33333 0.66667 1.00000
  Th3 Th 0.50000 0.35390 1.00000 1.00000
  Th4 Th 0.50000 0.64610 0.64610 1.00000
  Th5 Th 0.50000 0.00000 0.35390 1.00000
  Cd1 Cd 0.50000 0.84551 1.00000 1.00000
  Cd2 Cd 0.50000 0.15449 0.15449 1.00000
  Cd3 Cd 0.50000 0.00000 0.84551 1.00000
  In1 In 0.00000 0.61889 0.00000 1.00000
  In2 In 1.00000 0.00000 0.61889 1.00000
  In3 In 0.00000 0.38111 0.38111 1.00000
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