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Sm4CdRh2

Alexandria ALEX

Alex-ID: agm003458451 · Space group: C2 (#5)

Basic Information

Formula
Sm4CdRh2
Alex-ID
agm003458451
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
384.41
ų
Cell a
7.4036
Å
Cell b
7.3967
Å
Cell c
9.1547
Å
α angle
126.26
°
β angle
107.09
°
γ angle
84.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4CdRh2
Sm
8.00 · 57.1%
Cd
2.00 · 14.3%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1023
eV/atom
Formation energy
-0.4811
eV/atom
Corrected total energy
-75.7765
eV
Raw total energy
-75.7765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
11.8761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1492_spg5

Decomposition

Sm9Cd5Rh4 Sm5Rh3 Sm4CdRh

Computed at

2022-02-19 06:15:09.090775

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: agm003458451).

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 agm003458451
data_agm003458451
_cell_length_a     7.40365
_cell_length_b     7.39672
_cell_length_c     9.15471
_cell_angle_alpha  126.25637
_cell_angle_beta   107.08864
_cell_angle_gamma  84.53066
_cell_volume       384.41144
_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 0.87615 0.34013 0.46496 1.00000
  Sm2 Sm 0.39485 0.58832 0.20335 1.00000
  Sm3 Sm 0.86513 0.82969 0.96480 1.00000
  Sm4 Sm 0.83789 0.97561 0.58198 1.00000
  Sm5 Sm 0.39495 0.18575 0.34674 1.00000
  Sm6 Sm 0.38401 0.12039 0.72461 1.00000
  Sm7 Sm 0.36776 0.68116 0.85106 1.00000
  Sm8 Sm 0.82932 0.44373 0.07710 1.00000
  Cd1 Cd 0.16554 0.63017 0.46397 1.00000
  Cd2 Cd 0.15532 0.11944 0.96417 1.00000
  Rh1 Rh 0.65148 0.37837 0.71408 1.00000
  Rh2 Rh 0.66427 0.86521 0.21460 1.00000
  Rh3 Rh 0.57522 0.17761 0.08969 1.00000
  Rh4 Rh 0.08810 0.41441 0.83891 1.00000
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