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PrSm5Pd2

Alexandria ALEX

Alex-ID: agm006018528 · Space group: Cmcm (#63)

Basic Information

Formula
PrSm5Pd2
Alex-ID
agm006018528
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
471.91
ų
Cell a
3.9318
Å
Cell b
6.6631
Å
Cell c
18.8522
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm5Pd2
Pr
2.00 · 12.5%
Sm
10.00 · 62.5%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-0.3289
eV/atom
Corrected total energy
-82.8372
eV
Raw total energy
-82.8372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
16.4541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_488_spg63

Decomposition

PrSm4 SmPd Pr

Computed at

2023-09-03 14:24:10

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: agm006018528).

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 agm006018528
data_agm006018528
_cell_length_a     3.93185
_cell_length_b     6.66311
_cell_length_c     18.85222
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.16030
_cell_volume       471.91031
_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
  Pr1 Pr 0.63634 0.27268 0.75000 1.00000
  Pr2 Pr 0.36366 0.72732 0.25000 1.00000
  Sm1 Sm 0.94018 0.88035 0.88966 1.00000
  Sm2 Sm 0.94018 0.88035 0.61034 1.00000
  Sm3 Sm 0.35240 0.70480 0.46095 1.00000
  Sm4 Sm 0.35240 0.70480 0.03905 1.00000
  Sm5 Sm 0.63079 0.26158 0.25000 1.00000
  Sm6 Sm 0.36921 0.73842 0.75000 1.00000
  Sm7 Sm 0.64760 0.29520 0.53905 1.00000
  Sm8 Sm 0.64760 0.29520 0.96095 1.00000
  Sm9 Sm 0.05982 0.11965 0.11034 1.00000
  Sm10 Sm 0.05982 0.11965 0.38966 1.00000
  Pd1 Pd 0.76165 0.52330 0.37155 1.00000
  Pd2 Pd 0.76165 0.52330 0.12845 1.00000
  Pd3 Pd 0.23835 0.47670 0.62845 1.00000
  Pd4 Pd 0.23835 0.47670 0.87155 1.00000
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