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SmZnInPd3

Alexandria ALEX

Alex-ID: agm005046196 · Space group: Cmcm (#63)

Basic Information

Formula
SmZnInPd3
Alex-ID
agm005046196
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
234.14
ų
Cell a
5.7715
Å
Cell b
5.7391
Å
Cell c
7.6288
Å
α angle
112.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZnInPd3
Sm
2.00 · 16.7%
Zn
2.00 · 16.7%
In
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2307
eV/atom
Formation energy
-0.4803
eV/atom
Corrected total energy
-54.4634
eV
Raw total energy
-54.4634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
3.6452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

ZnPd SmInPd2

Computed at

2022-07-07 20:51:52.875450

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: agm005046196).

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 agm005046196
data_agm005046196
_cell_length_a     5.77153
_cell_length_b     5.73914
_cell_length_c     7.62880
_cell_angle_alpha  112.09540
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.13565
_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 0.75000 0.34517 0.69035 1.00000
  Sm2 Sm 0.25000 0.65483 0.30965 1.00000
  Zn1 Zn 0.25000 0.37470 0.74940 1.00000
  Zn2 Zn 0.75000 0.62530 0.25060 1.00000
  In1 In 0.25000 0.87116 0.74232 1.00000
  In2 In 0.75000 0.12884 0.25768 1.00000
  Pd1 Pd 0.25000 0.18484 0.36969 1.00000
  Pd2 Pd 0.00000 0.25053 1.00000 1.00000
  Pd3 Pd 0.50000 0.74947 0.00000 1.00000
  Pd4 Pd 0.50000 0.25053 1.00000 1.00000
  Pd5 Pd 0.00000 0.74947 0.00000 1.00000
  Pd6 Pd 0.75000 0.81516 0.63031 1.00000
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