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LaCd2Rh3

Alexandria ALEX

Alex-ID: agm034396557 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LaCd2Rh3
Alex-ID
agm034396557
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
447.75
ų
Cell a
14.5635
Å
Cell b
14.5635
Å
Cell c
4.7838
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCd2Rh3
La
4.00 · 16.7%
Cd
8.00 · 33.3%
Rh
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-0.3311
eV/atom
Corrected total energy
-123.2609
eV
Raw total energy
-123.2609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
12.5574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

Cd2Rh LaRh2

Computed at

2025-04-14 07:09:21

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: agm034396557).

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 agm034396557
data_agm034396557
_cell_length_a     14.56354
_cell_length_b     14.56354
_cell_length_c     4.78380
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.81346
_cell_volume       447.75065
_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
  La1 La 0.95387 0.04613 0.75000 1.00000
  La2 La 0.04613 0.95387 0.25000 1.00000
  La3 La 0.20701 0.79299 0.25000 1.00000
  La4 La 0.79299 0.20701 0.75000 1.00000
  Cd1 Cd 0.37641 0.62359 0.25000 1.00000
  Cd2 Cd 0.45776 0.54224 0.75000 1.00000
  Cd3 Cd 0.54224 0.45776 0.25000 1.00000
  Cd4 Cd 0.62359 0.37641 0.75000 1.00000
  Cd5 Cd 0.12433 0.87567 0.75000 1.00000
  Cd6 Cd 0.71106 0.28894 0.25000 1.00000
  Cd7 Cd 0.28894 0.71106 0.75000 1.00000
  Cd8 Cd 0.87567 0.12433 0.25000 1.00000
  Rh1 Rh 0.69802 0.77976 0.25000 1.00000
  Rh2 Rh 0.22024 0.30198 0.25000 1.00000
  Rh3 Rh 0.30198 0.22024 0.75000 1.00000
  Rh4 Rh 0.77976 0.69802 0.75000 1.00000
  Rh5 Rh 0.85985 0.60592 0.25000 1.00000
  Rh6 Rh 0.39408 0.14015 0.25000 1.00000
  Rh7 Rh 0.94267 0.53116 0.75000 1.00000
  Rh8 Rh 0.46884 0.05733 0.75000 1.00000
  Rh9 Rh 0.05733 0.46884 0.25000 1.00000
  Rh10 Rh 0.53116 0.94267 0.25000 1.00000
  Rh11 Rh 0.14015 0.39408 0.75000 1.00000
  Rh12 Rh 0.60592 0.85985 0.75000 1.00000
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