Navigation

HEAS Data Platform · Materials Science Database

Sm3Zn8Pd3

Alexandria ALEX

Alex-ID: agm003376624 · Space group: Immm (#71)

Basic Information

Formula
Sm3Zn8Pd3
Alex-ID
agm003376624
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
260.28
ų
Cell a
4.2448
Å
Cell b
8.3246
Å
Cell c
8.3246
Å
α angle
68.46
°
β angle
75.23
°
γ angle
75.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Zn8Pd3
Sm
3.00 · 21.4%
Zn
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.5045
eV/atom
Corrected total energy
-47.0374
eV
Raw total energy
-47.0374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

SmZn4Pd SmZnPd

Computed at

2022-02-09 00:42:02.270350

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: agm003376624).

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 agm003376624
data_agm003376624
_cell_length_a     4.24484
_cell_length_b     8.32457
_cell_length_c     8.32457
_cell_angle_alpha  68.45659
_cell_angle_beta   75.22886
_cell_angle_gamma  75.22886
_cell_volume       260.27710
_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 0.50000 0.50000 1.00000
  Sm2 Sm 0.82427 0.17573 0.17573 1.00000
  Sm3 Sm 0.17573 0.82427 0.82427 1.00000
  Zn1 Zn 0.62480 0.09890 0.65150 1.00000
  Zn2 Zn 0.37520 0.90110 0.34850 1.00000
  Zn3 Zn 0.62480 0.65150 0.09890 1.00000
  Zn4 Zn 0.37520 0.34850 0.90110 1.00000
  Zn5 Zn 0.82132 0.81620 0.54116 1.00000
  Zn6 Zn 0.17868 0.18380 0.45884 1.00000
  Zn7 Zn 0.82132 0.54116 0.81620 1.00000
  Zn8 Zn 0.17868 0.45884 0.18380 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.76962 0.23038 1.00000
  Pd3 Pd 0.00000 0.23038 0.76962 1.00000
Get direct link