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ThCdRh

Alexandria ALEX

Alex-ID: agm005671490 · Space group: P4_2/m (#84)

Basic Information

Formula
ThCdRh
Alex-ID
agm005671490
Elements
3
Sites
12
Space group
P4_2/m (#84)
Crystal system
tetragonal
Volume
284.22
ų
Cell a
4.3081
Å
Cell b
8.1224
Å
Cell c
8.1224
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCdRh
Th
4.00 · 33.3%
Cd
4.00 · 33.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2320
eV/atom
Formation energy
-0.4543
eV/atom
Corrected total energy
-68.2415
eV
Raw total energy
-68.2415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.7131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8743_spg84

Decomposition

ThCdRh

Computed at

2023-06-18 07:40:06.203516

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: agm005671490).

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 agm005671490
data_agm005671490
_cell_length_a     4.30811
_cell_length_b     8.12236
_cell_length_c     8.12236
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.21794
_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 0.77973 0.57164 1.00000
  Th2 Th 0.00000 0.42836 0.77973 1.00000
  Th3 Th 0.00000 0.57164 0.22027 1.00000
  Th4 Th 0.50000 0.22027 0.42836 1.00000
  Cd1 Cd 0.50000 0.88088 0.14477 1.00000
  Cd2 Cd 0.50000 0.11912 0.85523 1.00000
  Cd3 Cd 0.00000 0.14477 0.11912 1.00000
  Cd4 Cd 0.00000 0.85523 0.88088 1.00000
  Rh1 Rh 0.50000 0.37038 0.11155 1.00000
  Rh2 Rh 0.00000 0.88845 0.37038 1.00000
  Rh3 Rh 0.00000 0.11155 0.62962 1.00000
  Rh4 Rh 0.50000 0.62962 0.88845 1.00000
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