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Pr2SmPd

Alexandria ALEX

Alex-ID: agm005692118 · Space group: Pnma (#62)

Basic Information

Formula
Pr2SmPd
Alex-ID
agm005692118
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
491.83
ų
Cell a
6.6209
Å
Cell b
7.2655
Å
Cell c
10.2244
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmPd
Pr
8.00 · 50.0%
Sm
4.00 · 25.0%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.3966
eV/atom
Corrected total energy
-84.2825
eV
Raw total energy
-84.2825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
17.6821
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

SmPd Pr

Computed at

2023-07-13 07:05:49.505215

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: agm005692118).

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 agm005692118
data_agm005692118
_cell_length_a     6.62087
_cell_length_b     7.26551
_cell_length_c     10.22439
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       491.83419
_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 0.16873 0.68147 0.06058 1.00000
  Pr2 Pr 0.33127 0.18147 0.43942 1.00000
  Pr3 Pr 0.83127 0.31853 0.56058 1.00000
  Pr4 Pr 0.66873 0.81853 0.93942 1.00000
  Pr5 Pr 0.83127 0.31853 0.93942 1.00000
  Pr6 Pr 0.66873 0.81853 0.56058 1.00000
  Pr7 Pr 0.16873 0.68147 0.43942 1.00000
  Pr8 Pr 0.33127 0.18147 0.06058 1.00000
  Sm1 Sm 0.64568 0.52687 0.25000 1.00000
  Sm2 Sm 0.85432 0.02687 0.25000 1.00000
  Sm3 Sm 0.35432 0.47313 0.75000 1.00000
  Sm4 Sm 0.14568 0.97313 0.75000 1.00000
  Pd1 Pd 0.06540 0.38295 0.25000 1.00000
  Pd2 Pd 0.43460 0.88295 0.25000 1.00000
  Pd3 Pd 0.93460 0.61705 0.75000 1.00000
  Pd4 Pd 0.56540 0.11705 0.75000 1.00000
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