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Sm5Cd3

Alexandria ALEX

Alex-ID: agm009042247 · Space group: Immm (#71)

Basic Information

Formula
Sm5Cd3
Alex-ID
agm009042247
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
234.65
ų
Cell a
11.7374
Å
Cell b
11.7374
Å
Cell c
11.7374
Å
α angle
161.28
°
β angle
153.09
°
γ angle
32.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Cd3
Sm
5.00 · 62.5%
Cd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.2278
eV/atom
Corrected total energy
-28.2107
eV
Raw total energy
-28.2107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5579
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B5_368_spg5

Decomposition

Sm2Cd SmCd

Computed at

2024-04-06 21:20:45

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: agm009042247).

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 agm009042247
data_agm009042247
_cell_length_a     11.73739
_cell_length_b     11.73739
_cell_length_c     11.73739
_cell_angle_alpha  161.28367
_cell_angle_beta   153.09114
_cell_angle_gamma  32.98150
_cell_volume       234.64514
_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 0.87815 0.37815 0.50000 1.00000
  Sm2 Sm 0.12185 0.62185 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.26618 0.26618 0.00000 1.00000
  Sm5 Sm 0.73382 0.73382 0.00000 1.00000
  Cd1 Cd 0.38284 0.88284 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.61716 0.11716 0.50000 1.00000
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