Navigation

HEAS Data Platform · Materials Science Database

SmCdRh

Alexandria ALEX

Alex-ID: agm017694166 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SmCdRh
Alex-ID
agm017694166
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
131.69
ų
Cell a
5.5273
Å
Cell b
5.5273
Å
Cell c
5.8701
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCdRh
Sm
2.00 · 33.3%
Cd
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.5571
eV/atom
Corrected total energy
-29.3396
eV
Raw total energy
-29.3396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0551
eV
DOS at Fermi level
2.9307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1_spg63

Decomposition

SmCdRh

Computed at

2025-04-16 04:02:22

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: agm017694166).

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 agm017694166
data_agm017694166
_cell_length_a     5.52732
_cell_length_b     5.52732
_cell_length_c     5.87011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.74919
_cell_volume       131.69442
_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
  Sm1 Sm 0.70290 0.29710 0.75000 1.00000
  Sm2 Sm 0.29710 0.70290 0.25000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.39644 0.60356 0.75000 1.00000
  Rh2 Rh 0.60356 0.39644 0.25000 1.00000
Get direct link