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Sm(ZnPd4)2

Alexandria ALEX

Alex-ID: agm003521082 · Space group: C2/m (#12)

Basic Information

Formula
Sm(ZnPd4)2
Alex-ID
agm003521082
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.07
ų
Cell a
4.1392
Å
Cell b
6.4227
Å
Cell c
7.3450
Å
α angle
107.35
°
β angle
106.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(ZnPd4)2
Sm
1.00 · 9.1%
Zn
2.00 · 18.2%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.4845
eV/atom
Corrected total energy
-54.1519
eV
Raw total energy
-54.1519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

ZnPd8 ZnPd2 SmPd3

Computed at

2022-03-18 16:10:49.437824

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: agm003521082).

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 agm003521082
data_agm003521082
_cell_length_a     4.13920
_cell_length_b     6.42268
_cell_length_c     7.34505
_cell_angle_alpha  107.35260
_cell_angle_beta   106.36574
_cell_angle_gamma  90.00000
_cell_volume       178.07298
_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 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.77620 0.34717 0.55239 1.00000
  Zn2 Zn 0.22380 0.65283 0.44761 1.00000
  Pd1 Pd 0.39823 0.52316 0.79647 1.00000
  Pd2 Pd 0.68443 0.92595 0.36886 1.00000
  Pd3 Pd 0.84954 0.78113 0.69909 1.00000
  Pd4 Pd 0.95471 0.27914 0.90943 1.00000
  Pd5 Pd 0.15046 0.21887 0.30091 1.00000
  Pd6 Pd 0.31557 0.07405 0.63114 1.00000
  Pd7 Pd 0.60177 0.47684 0.20353 1.00000
  Pd8 Pd 0.04529 0.72086 0.09058 1.00000
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