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SmCd3Pd

Alexandria ALEX

Alex-ID: agm005778879 · Space group: P2_1/m (#11)

Basic Information

Formula
SmCd3Pd
Alex-ID
agm005778879
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
225.52
ų
Cell a
6.9964
Å
Cell b
5.8287
Å
Cell c
5.5380
Å
α angle
90.00
°
β angle
86.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCd3Pd
Sm
2.00 · 20.0%
Cd
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.4251
eV/atom
Corrected total energy
-29.6254
eV
Raw total energy
-29.6254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0442
eV
DOS at Fermi level
4.3980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5494_spg11

Decomposition

Sm(Cd10Pd)2 Sm11Cd45 SmCd2Pd

Computed at

2023-07-05 09:36:27.137577

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: agm005778879).

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 agm005778879
data_agm005778879
_cell_length_a     6.99636
_cell_length_b     5.82866
_cell_length_c     5.53800
_cell_angle_alpha  90.00000
_cell_angle_beta   86.97212
_cell_angle_gamma  90.00000
_cell_volume       225.52090
_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 0.12926 0.75000 0.64661 1.00000
  Sm2 Sm 0.87074 0.25000 0.35339 1.00000
  Cd1 Cd 0.69607 0.50389 0.86898 1.00000
  Cd2 Cd 0.30393 0.49611 0.13102 1.00000
  Cd3 Cd 0.69607 0.99611 0.86898 1.00000
  Cd4 Cd 0.30393 0.00389 0.13102 1.00000
  Cd5 Cd 0.60249 0.75000 0.41002 1.00000
  Cd6 Cd 0.39751 0.25000 0.58998 1.00000
  Pd1 Pd 0.95897 0.75000 0.16296 1.00000
  Pd2 Pd 0.04103 0.25000 0.83704 1.00000
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