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La3CdRh

Alexandria ALEX

Alex-ID: agm005779959 · Space group: C2/m (#12)

Basic Information

Formula
La3CdRh
Alex-ID
agm005779959
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.13
ų
Cell a
4.0908
Å
Cell b
8.6357
Å
Cell c
9.3701
Å
α angle
74.89
°
β angle
77.39
°
γ angle
76.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3CdRh
La
6.00 · 60.0%
Cd
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.4325
eV/atom
Corrected total energy
-50.4396
eV
Raw total energy
-50.4396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
9.6069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7606_spg12

Decomposition

La23Cd4Rh7 La11Cd9Rh4 La15Cd2Rh5

Computed at

2023-07-05 18:16:50.701217

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: agm005779959).

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 agm005779959
data_agm005779959
_cell_length_a     4.09080
_cell_length_b     8.63575
_cell_length_c     9.37015
_cell_angle_alpha  74.88838
_cell_angle_beta   77.39145
_cell_angle_gamma  76.29915
_cell_volume       306.12509
_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 0.83159 0.03048 0.30633 1.00000
  La2 La 0.16841 0.96952 0.69367 1.00000
  La3 La 0.58817 0.78085 0.04282 1.00000
  La4 La 0.41183 0.21915 0.95718 1.00000
  La5 La 0.86037 0.55942 0.71985 1.00000
  La6 La 0.13963 0.44058 0.28015 1.00000
  Cd1 Cd 0.43428 0.70705 0.42439 1.00000
  Cd2 Cd 0.56572 0.29295 0.57561 1.00000
  Rh1 Rh 0.23076 0.62069 0.91778 1.00000
  Rh2 Rh 0.76924 0.37931 0.08222 1.00000
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