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Sm2Cd5Pd

Alexandria ALEX

Alex-ID: agm005990932 · Space group: Cmcm (#63)

Basic Information

Formula
Sm2Cd5Pd
Alex-ID
agm005990932
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
394.19
ų
Cell a
3.9224
Å
Cell b
10.0459
Å
Cell c
10.2002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Cd5Pd
Sm
4.00 · 25.0%
Cd
10.00 · 62.5%
Pd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.3231
eV/atom
Corrected total energy
-43.6851
eV
Raw total energy
-43.6851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
8.1651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_979_spg63

Decomposition

SmCd2Pd SmCd3

Computed at

2023-09-03 13:16:05

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: agm005990932).

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 agm005990932
data_agm005990932
_cell_length_a     3.92238
_cell_length_b     10.04593
_cell_length_c     10.20018
_cell_angle_alpha  90.00003
_cell_angle_beta   90.00000
_cell_angle_gamma  101.25771
_cell_volume       394.19420
_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 0.83621 0.67243 0.75000 1.00000
  Sm2 Sm 0.16379 0.32757 0.25000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.21784 0.43567 0.89277 1.00000
  Cd2 Cd 0.78216 0.56433 0.10723 1.00000
  Cd3 Cd 0.21784 0.43567 0.60723 1.00000
  Cd4 Cd 0.78216 0.56433 0.39277 1.00000
  Cd5 Cd 0.37037 0.74074 0.98402 1.00000
  Cd6 Cd 0.62963 0.25926 0.01598 1.00000
  Cd7 Cd 0.37037 0.74074 0.51598 1.00000
  Cd8 Cd 0.62963 0.25926 0.48402 1.00000
  Cd9 Cd 0.58968 0.17936 0.75000 1.00000
  Cd10 Cd 0.41032 0.82064 0.25000 1.00000
  Pd1 Pd 0.44931 0.89862 0.75000 1.00000
  Pd2 Pd 0.55069 0.10138 0.25000 1.00000
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