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Pr3Sm2

Alexandria ALEX

Alex-ID: agm007836618 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Sm2
Alex-ID
agm007836618
Elements
2
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.38
ų
Cell a
6.3735
Å
Cell b
6.3735
Å
Cell c
8.2287
Å
α angle
49.84
°
β angle
130.16
°
γ angle
131.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm2
Pr
3.00 · 60.0%
Sm
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
0.0175
eV/atom
Corrected total energy
-23.7112
eV
Raw total energy
-23.7112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_392_spg5

Decomposition

PrSm4 Pr

Computed at

2025-04-13 23:51:39

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: agm007836618).

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 agm007836618
data_agm007836618
_cell_length_a     6.37349
_cell_length_b     6.37349
_cell_length_c     8.22871
_cell_angle_alpha  49.83740
_cell_angle_beta   130.16260
_cell_angle_gamma  131.78096
_cell_volume       176.37886
_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 0.09897 0.90103 0.79877 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.90103 0.09897 0.20123 1.00000
  Sm1 Sm 0.30049 0.69951 0.40121 1.00000
  Sm2 Sm 0.69951 0.30049 0.59879 1.00000
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