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Sm3Cd7Pd4

Alexandria ALEX

Alex-ID: agm005697950 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Cd7Pd4
Alex-ID
agm005697950
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.86
ų
Cell a
4.4375
Å
Cell b
8.3405
Å
Cell c
9.2392
Å
α angle
73.40
°
β angle
76.10
°
γ angle
74.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Cd7Pd4
Sm
3.00 · 21.4%
Cd
7.00 · 50.0%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-0.4877
eV/atom
Corrected total energy
-48.2349
eV
Raw total energy
-48.2349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

SmCd2Pd CdPd

Computed at

2023-06-29 17:18:54.458044

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: agm005697950).

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 agm005697950
data_agm005697950
_cell_length_a     4.43753
_cell_length_b     8.34047
_cell_length_c     9.23923
_cell_angle_alpha  73.39749
_cell_angle_beta   76.10485
_cell_angle_gamma  74.57221
_cell_volume       310.86341
_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 0.29909 0.18637 0.21545 1.00000
  Sm2 Sm 0.70091 0.81363 0.78455 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.32450 0.84093 0.51007 1.00000
  Cd2 Cd 0.48514 0.21487 0.81486 1.00000
  Cd3 Cd 0.83544 0.39519 0.93394 1.00000
  Cd4 Cd 0.67550 0.15907 0.48993 1.00000
  Cd5 Cd 0.16456 0.60481 0.06606 1.00000
  Cd6 Cd 0.00000 0.00000 0.00000 1.00000
  Cd7 Cd 0.51486 0.78513 0.18514 1.00000
  Pd1 Pd 0.65919 0.43468 0.24694 1.00000
  Pd2 Pd 0.34081 0.56532 0.75306 1.00000
  Pd3 Pd 0.88955 0.90055 0.32036 1.00000
  Pd4 Pd 0.11045 0.09945 0.67964 1.00000
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