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Sm4Y3Pd4

Alexandria ALEX

Alex-ID: agm003377698 · Space group: Immm (#71)

Basic Information

Formula
Sm4Y3Pd4
Alex-ID
agm003377698
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
289.95
ų
Cell a
3.8906
Å
Cell b
9.3454
Å
Cell c
9.4453
Å
α angle
119.65
°
β angle
101.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Y3Pd4
Sm
4.00 · 36.4%
Y
3.00 · 27.3%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1109
eV/atom
Formation energy
-0.5403
eV/atom
Corrected total energy
-64.9982
eV
Raw total energy
-64.9982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8099
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C4_3_spg71

Decomposition

Sm3Pd YPd Sm

Computed at

2022-02-09 07:37:14.394997

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: agm003377698).

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 agm003377698
data_agm003377698
_cell_length_a     3.89059
_cell_length_b     9.34543
_cell_length_c     9.44531
_cell_angle_alpha  119.65082
_cell_angle_beta   101.88532
_cell_angle_gamma  90.00000
_cell_volume       289.95300
_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 0.33982 0.15369 0.67964 1.00000
  Sm2 Sm 0.66018 0.47405 0.32036 1.00000
  Sm3 Sm 0.66018 0.84631 0.32036 1.00000
  Sm4 Sm 0.33982 0.52595 0.67964 1.00000
  Y1 Y 0.10831 0.10831 0.21663 1.00000
  Y2 Y 0.89169 0.89169 0.78337 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.24609 0.74609 0.49217 1.00000
  Pd2 Pd 0.75391 0.25391 0.50783 1.00000
  Pd3 Pd 0.50000 0.83797 1.00000 1.00000
  Pd4 Pd 0.50000 0.16203 0.00000 1.00000
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