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Sm4IrPd2

Alexandria ALEX

Alex-ID: agm005993020 · Space group: R-3m (#166)

Basic Information

Formula
Sm4IrPd2
Alex-ID
agm005993020
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.86
ų
Cell a
4.9920
Å
Cell b
4.9920
Å
Cell c
8.7306
Å
α angle
73.39
°
β angle
73.39
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4IrPd2
Sm
4.00 · 57.1%
Ir
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
-0.6404
eV/atom
Corrected total energy
-42.6236
eV
Raw total energy
-42.6236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Sm7Ir3 Sm5Ir3 SmPd

Computed at

2023-10-14 10:33:52

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: agm005993020).

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 agm005993020
data_agm005993020
_cell_length_a     4.99199
_cell_length_b     4.99199
_cell_length_c     8.73062
_cell_angle_alpha  73.38794
_cell_angle_beta   73.38794
_cell_angle_gamma  60.00001
_cell_volume       177.85547
_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 0.87801 0.87801 0.36596 1.00000
  Sm2 Sm 0.12199 0.12199 0.63404 1.00000
  Sm3 Sm 0.62733 0.62733 0.11801 1.00000
  Sm4 Sm 0.37267 0.37267 0.88199 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.75262 0.75262 0.74213 1.00000
  Pd2 Pd 0.24738 0.24738 0.25787 1.00000
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