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Pr5Sm5Sc2

Alexandria ALEX

Alex-ID: agm005663899 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Sm5Sc2
Alex-ID
agm005663899
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.46
ų
Cell a
5.0958
Å
Cell b
8.0686
Å
Cell c
10.8109
Å
α angle
72.56
°
β angle
76.37
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Sm5Sc2
Pr
5.00 · 41.7%
Sm
5.00 · 41.7%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
0.0428
eV/atom
Corrected total energy
-59.6870
eV
Raw total energy
-59.6870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
18.7596
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Pr PrSm4 Sc

Computed at

2023-06-19 06:33:51.921203

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: agm005663899).

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 agm005663899
data_agm005663899
_cell_length_a     5.09583
_cell_length_b     8.06861
_cell_length_c     10.81090
_cell_angle_alpha  72.55879
_cell_angle_beta   76.36828
_cell_angle_gamma  71.59203
_cell_volume       397.45520
_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 0.83751 0.82636 0.49862 1.00000
  Pr2 Pr 0.25404 0.74295 0.74897 1.00000
  Pr3 Pr 0.74596 0.25705 0.25103 1.00000
  Pr4 Pr 0.16249 0.17364 0.50138 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.33205 0.33617 0.99972 1.00000
  Sm3 Sm 0.42073 0.90947 0.24907 1.00000
  Sm4 Sm 0.57927 0.09053 0.75093 1.00000
  Sm5 Sm 0.66795 0.66383 0.00028 1.00000
  Sc1 Sc 0.91600 0.41457 0.75344 1.00000
  Sc2 Sc 0.08400 0.58543 0.24656 1.00000
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