Navigation

HEAS Data Platform · Materials Science Database

Sm8Ag4Pd

Alexandria ALEX

Alex-ID: agm097534897 · Space group: Pm (#6)

Basic Information

Formula
Sm8Ag4Pd
Alex-ID
agm097534897
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
368.00
ų
Cell a
4.9329
Å
Cell b
9.1338
Å
Cell c
8.6392
Å
α angle
70.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Ag4Pd
Sm
8.00 · 61.5%
Ag
4.00 · 30.8%
Pd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
-0.2023
eV/atom
Corrected total energy
-57.0160
eV
Raw total energy
-57.0160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
16.0799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_240_spg12

Decomposition

Sm4AgPd SmAg Sm

Computed at

2025-06-18 02:33:23

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: agm097534897).

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 agm097534897
data_agm097534897
_cell_length_a     4.93289
_cell_length_b     9.13377
_cell_length_c     8.63919
_cell_angle_alpha  70.98090
_cell_angle_beta   90.00013
_cell_angle_gamma  90.00276
_cell_volume       367.99707
_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 0.80771 0.16702 0.14224 1.00000
  Sm2 Sm 0.80770 0.50661 0.27147 1.00000
  Sm3 Sm 0.80766 0.66561 0.57305 1.00000
  Sm4 Sm 0.80771 0.20865 0.72249 1.00000
  Sm5 Sm 0.30770 0.84660 0.26299 1.00000
  Sm6 Sm 0.30774 0.21005 0.41112 1.00000
  Sm7 Sm 0.30772 0.43129 0.91831 1.00000
  Sm8 Sm 0.30772 0.86646 0.77686 1.00000
  Ag1 Ag 0.80766 0.88572 0.02455 1.00000
  Ag2 Ag 0.80767 0.62625 0.91653 1.00000
  Ag3 Ag 0.30762 0.48690 0.52677 1.00000
  Ag4 Ag 0.80774 0.00049 0.50428 1.00000
  Pd1 Pd 0.30765 0.09834 0.94934 1.00000
Get direct link