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Sm4AgPd2

Alexandria ALEX

Alex-ID: agm005992310 · Space group: R-3m (#166)

Basic Information

Formula
Sm4AgPd2
Alex-ID
agm005992310
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.19
ų
Cell a
5.0753
Å
Cell b
5.0753
Å
Cell c
8.8036
Å
α angle
73.25
°
β angle
73.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4AgPd2
Sm
4.00 · 57.1%
Ag
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-0.4619
eV/atom
Corrected total energy
-35.3641
eV
Raw total energy
-35.3641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_752_spg166

Decomposition

Sm4AgPd SmAg SmPd

Computed at

2023-10-14 09:57:01

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: agm005992310).

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 agm005992310
data_agm005992310
_cell_length_a     5.07527
_cell_length_b     5.07527
_cell_length_c     8.80357
_cell_angle_alpha  73.24677
_cell_angle_beta   73.24676
_cell_angle_gamma  60.00002
_cell_volume       185.18721
_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 0.87258 0.87258 0.38225 1.00000
  Sm2 Sm 0.12742 0.12742 0.61775 1.00000
  Sm3 Sm 0.62174 0.62174 0.13479 1.00000
  Sm4 Sm 0.37826 0.37826 0.86521 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.75224 0.75224 0.74327 1.00000
  Pd2 Pd 0.24776 0.24776 0.25673 1.00000
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