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Sm4CdPd2

Alexandria ALEX

Alex-ID: agm003458435 · Space group: R-3m (#166)

Basic Information

Formula
Sm4CdPd2
Alex-ID
agm003458435
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
198.91
ų
Cell a
4.8883
Å
Cell b
4.8883
Å
Cell c
10.0178
Å
α angle
75.88
°
β angle
75.88
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4CdPd2
Sm
4.00 · 57.1%
Cd
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1797
eV/atom
Formation energy
-0.4043
eV/atom
Corrected total energy
-33.0337
eV
Raw total energy
-33.0336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_112_spg166

Decomposition

Sm11Cd9Pd4 Sm4CdPd SmPd

Computed at

2022-02-18 17:17:00.416047

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: agm003458435).

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 agm003458435
data_agm003458435
_cell_length_a     4.88828
_cell_length_b     4.88828
_cell_length_c     10.01783
_cell_angle_alpha  75.87849
_cell_angle_beta   75.87849
_cell_angle_gamma  60.00000
_cell_volume       198.91143
_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 0.38510 0.38510 0.84469 1.00000
  Sm2 Sm 0.20370 0.20370 0.38891 1.00000
  Sm3 Sm 0.79630 0.79630 0.61109 1.00000
  Sm4 Sm 0.61490 0.61490 0.15531 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.09920 0.09920 0.70240 1.00000
  Pd2 Pd 0.90080 0.90080 0.29760 1.00000
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