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Sm8ZnPd2

Alexandria ALEX

Alex-ID: agm003531334 · Space group: C2/m (#12)

Basic Information

Formula
Sm8ZnPd2
Alex-ID
agm003531334
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.12
ų
Cell a
5.2206
Å
Cell b
6.8780
Å
Cell c
9.5276
Å
α angle
108.23
°
β angle
105.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8ZnPd2
Sm
8.00 · 72.7%
Zn
1.00 · 9.1%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.3319
eV/atom
Corrected total energy
-53.1027
eV
Raw total energy
-53.1027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
10.6837
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_310_spg12

Decomposition

Sm3Pd Sm4Zn3 Sm

Computed at

2022-03-18 17:22:11.908047

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: agm003531334).

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 agm003531334
data_agm003531334
_cell_length_a     5.22055
_cell_length_b     6.87801
_cell_length_c     9.52764
_cell_angle_alpha  108.23202
_cell_angle_beta   105.90057
_cell_angle_gamma  90.00000
_cell_volume       311.12271
_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 0.40662 0.53000 0.81324 1.00000
  Sm2 Sm 0.67380 0.99967 0.34761 1.00000
  Sm3 Sm 0.80063 0.66518 0.60126 1.00000
  Sm4 Sm 0.97077 0.21506 0.94155 1.00000
  Sm5 Sm 0.19937 0.33482 0.39874 1.00000
  Sm6 Sm 0.32620 0.00033 0.65239 1.00000
  Sm7 Sm 0.59338 0.47000 0.18676 1.00000
  Sm8 Sm 0.02923 0.78494 0.05845 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.82742 0.27299 0.65483 1.00000
  Pd2 Pd 0.17258 0.72701 0.34517 1.00000
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