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SmEr5Pd6

Alexandria ALEX

Alex-ID: agm006113045 · Space group: Immm (#71)

Basic Information

Formula
SmEr5Pd6
Alex-ID
agm006113045
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
256.30
ų
Cell a
4.9569
Å
Cell b
8.5761
Å
Cell c
8.5761
Å
α angle
120.28
°
β angle
106.81
°
γ angle
106.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr5Pd6
Pd
6.00 · 50.0%
Sm
1.00 · 8.3%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.9004
eV/atom
Corrected total energy
-69.4998
eV
Raw total energy
-69.4998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
7.1073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

ErPd SmPd

Computed at

2023-09-03 02:49:32.864536

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: agm006113045).

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 agm006113045
data_agm006113045
_cell_length_a     4.95686
_cell_length_b     8.57614
_cell_length_c     8.57614
_cell_angle_alpha  120.28001
_cell_angle_beta   106.80761
_cell_angle_gamma  106.80761
_cell_volume       256.29844
_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
  Pd1 Pd 0.25391 0.08392 0.42420 1.00000
  Pd2 Pd 0.74609 0.57580 0.91608 1.00000
  Pd3 Pd 0.75951 0.25960 0.25960 1.00000
  Pd4 Pd 0.24049 0.74040 0.74040 1.00000
  Pd5 Pd 0.25391 0.42420 0.08392 1.00000
  Pd6 Pd 0.74609 0.91608 0.57580 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.16709 0.83291 1.00000
  Er2 Er 0.00000 0.33285 0.66715 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 1.00000 0.66715 0.33285 1.00000
  Er5 Er 0.50000 0.83291 0.16709 1.00000
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