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Pr3(SmOs)2

Alexandria ALEX

Alex-ID: agm008777914 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(SmOs)2
Alex-ID
agm008777914
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.12
ų
Cell a
6.5445
Å
Cell b
6.5445
Å
Cell c
8.5439
Å
α angle
69.30
°
β angle
110.70
°
γ angle
143.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(SmOs)2
Pr
3.00 · 42.9%
Sm
2.00 · 28.6%
Os
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.0744
eV/atom
Corrected total energy
-46.7789
eV
Raw total energy
-46.7789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Pr5Os2 Sm5Os2

Computed at

2025-05-27 09:51:41

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: agm008777914).

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 agm008777914
data_agm008777914
_cell_length_a     6.54450
_cell_length_b     6.54450
_cell_length_c     8.54394
_cell_angle_alpha  69.29687
_cell_angle_beta   110.70313
_cell_angle_gamma  143.69477
_cell_volume       201.11541
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.37661 0.62339 0.57138 1.00000
  Pr3 Pr 0.62339 0.37661 0.42862 1.00000
  Sm1 Sm 0.16948 0.83052 0.81779 1.00000
  Sm2 Sm 0.83052 0.16948 0.18221 1.00000
  Os1 Os 0.18219 0.81781 0.21614 1.00000
  Os2 Os 0.81781 0.18219 0.78386 1.00000
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