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ThCdRh

Alexandria ALEX

Alex-ID: agm003604261 · Space group: C2/m (#12)

Basic Information

Formula
ThCdRh
Alex-ID
agm003604261
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.21
ų
Cell a
4.7130
Å
Cell b
6.2332
Å
Cell c
5.2116
Å
α angle
80.11
°
β angle
89.99
°
γ angle
67.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCdRh
Th
2.00 · 33.3%
Cd
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1011
eV/atom
Formation energy
-0.5853
eV/atom
Corrected total energy
-34.9064
eV
Raw total energy
-34.9063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0583
eV
DOS at Fermi level
3.8237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

ThCdRh

Computed at

2022-03-09 17:55:51.176153

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: agm003604261).

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 agm003604261
data_agm003604261
_cell_length_a     4.71299
_cell_length_b     6.23316
_cell_length_c     5.21159
_cell_angle_alpha  80.10805
_cell_angle_beta   89.99479
_cell_angle_gamma  67.72690
_cell_volume       139.21497
_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 0.13759 0.73130 0.80545 1.00000
  Th2 Th 0.86687 0.27192 0.19909 1.00000
  Cd1 Cd 0.42687 0.15239 0.72244 1.00000
  Cd2 Cd 0.57757 0.85083 0.28193 1.00000
  Rh1 Rh 0.78917 0.42763 0.68172 1.00000
  Rh2 Rh 0.21538 0.57564 0.32283 1.00000
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