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Sm3Cd2InRh3

Alexandria ALEX

Alex-ID: agm034369372 · Space group: Amm2 (#38)

Basic Information

Formula
Sm3Cd2InRh3
Alex-ID
agm034369372
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
199.14
ų
Cell a
7.5920
Å
Cell b
7.5920
Å
Cell c
4.0008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Cd2InRh3
Sm
3.00 · 33.3%
Cd
2.00 · 22.2%
In
1.00 · 11.1%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.6259
eV/atom
Corrected total energy
-46.4748
eV
Raw total energy
-46.4748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

SmCdRh SmInRh

Computed at

2024-12-29 21:53:00

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: agm034369372).

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 agm034369372
data_agm034369372
_cell_length_a     7.59202
_cell_length_b     7.59202
_cell_length_c     4.00081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.27987
_cell_volume       199.14098
_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 0.40543 0.40543 0.50000 1.00000
  Sm2 Sm 0.00022 0.59537 0.50000 1.00000
  Sm3 Sm 0.59537 0.00022 0.50000 1.00000
  Cd1 Cd 0.00352 0.25536 0.00000 1.00000
  Cd2 Cd 0.25536 0.00352 0.00000 1.00000
  In1 In 0.74367 0.74367 0.00000 1.00000
  Rh1 Rh 0.33884 0.67086 0.00000 1.00000
  Rh2 Rh 0.67086 0.33884 0.00000 1.00000
  Rh3 Rh 0.98663 0.98663 0.50000 1.00000
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