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SmZnPd

Alexandria ALEX

Alex-ID: agm013392965 · Space group: P2_1/m (#11)

Basic Information

Formula
SmZnPd
Alex-ID
agm013392965
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
372.08
ų
Cell a
7.3672
Å
Cell b
4.0182
Å
Cell c
12.5690
Å
α angle
90.00
°
β angle
90.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZnPd
Sm
6.00 · 33.3%
Zn
6.00 · 33.3%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.6986
eV/atom
Corrected total energy
-79.7422
eV
Raw total energy
-79.7422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
9.9452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

SmZnPd

Computed at

2025-02-03 11:04:33

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: agm013392965).

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 agm013392965
data_agm013392965
_cell_length_a     7.36717
_cell_length_b     4.01825
_cell_length_c     12.56904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.27827
_cell_angle_gamma  90.00000
_cell_volume       372.07776
_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 0.04628 0.25000 0.12783 1.00000
  Sm2 Sm 0.44302 0.75000 0.78988 1.00000
  Sm3 Sm 0.55698 0.25000 0.21012 1.00000
  Sm4 Sm 0.17013 0.25000 0.41930 1.00000
  Sm5 Sm 0.95372 0.75000 0.87217 1.00000
  Sm6 Sm 0.82987 0.75000 0.58070 1.00000
  Zn1 Zn 0.50213 0.75000 0.41793 1.00000
  Zn2 Zn 0.37064 0.75000 0.04378 1.00000
  Zn3 Zn 0.11760 0.25000 0.70443 1.00000
  Zn4 Zn 0.62936 0.25000 0.95622 1.00000
  Zn5 Zn 0.88240 0.75000 0.29557 1.00000
  Zn6 Zn 0.49787 0.25000 0.58207 1.00000
  Pd1 Pd 0.25196 0.75000 0.58791 1.00000
  Pd2 Pd 0.74126 0.25000 0.74741 1.00000
  Pd3 Pd 0.25129 0.25000 0.92302 1.00000
  Pd4 Pd 0.74804 0.25000 0.41209 1.00000
  Pd5 Pd 0.74871 0.75000 0.07698 1.00000
  Pd6 Pd 0.25874 0.75000 0.25259 1.00000
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