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Sm5IrPd2

Alexandria ALEX

Alex-ID: agm005931007 · Space group: I4/mcm (#140)

Basic Information

Formula
Sm5IrPd2
Alex-ID
agm005931007
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
410.29
ų
Cell a
7.2988
Å
Cell b
7.2988
Å
Cell c
9.2710
Å
α angle
113.18
°
β angle
113.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5IrPd2
Sm
10.00 · 62.5%
Ir
2.00 · 12.5%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.5966
eV/atom
Corrected total energy
-95.2737
eV
Raw total energy
-95.2737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0385
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Sm3Ir SmPd

Computed at

2023-09-03 11:22:19

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: agm005931007).

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 agm005931007
data_agm005931007
_cell_length_a     7.29884
_cell_length_b     7.29884
_cell_length_c     9.27100
_cell_angle_alpha  113.18108
_cell_angle_beta   113.18107
_cell_angle_gamma  90.00000
_cell_volume       410.28929
_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 0.52221 0.67581 0.69802 1.00000
  Sm2 Sm 0.82419 0.97779 0.30198 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.50000 0.50000 0.00000 1.00000
  Sm5 Sm 0.17581 0.02221 0.69802 1.00000
  Sm6 Sm 0.67581 0.17581 0.69802 1.00000
  Sm7 Sm 0.02221 0.52221 0.69802 1.00000
  Sm8 Sm 0.32419 0.82419 0.30198 1.00000
  Sm9 Sm 0.97779 0.47779 0.30198 1.00000
  Sm10 Sm 0.47779 0.32419 0.30198 1.00000
  Ir1 Ir 0.75000 0.75000 0.50000 1.00000
  Ir2 Ir 0.25000 0.25000 0.50000 1.00000
  Pd1 Pd 0.13120 0.36880 0.00000 1.00000
  Pd2 Pd 0.63120 0.13120 0.00000 1.00000
  Pd3 Pd 0.36880 0.86880 1.00000 1.00000
  Pd4 Pd 0.86880 0.63120 1.00000 1.00000
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