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Pm2Pr3Sm2

Alexandria ALEX

Alex-ID: agm008979445 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr3Sm2
Alex-ID
agm008979445
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.97
ų
Cell a
6.3560
Å
Cell b
6.3560
Å
Cell c
8.2091
Å
α angle
82.61
°
β angle
97.39
°
γ angle
131.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr3Sm2
Pm
2.00 · 28.6%
Pr
3.00 · 42.9%
Sm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
0.0159
eV/atom
Corrected total energy
-33.1891
eV
Raw total energy
-33.1891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_100_spg12

Decomposition

PrSm4 Pm2Pr Pr

Computed at

2025-04-19 00:20:11

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: agm008979445).

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 agm008979445
data_agm008979445
_cell_length_a     6.35595
_cell_length_b     6.35595
_cell_length_c     8.20912
_cell_angle_alpha  82.61304
_cell_angle_beta   97.38696
_cell_angle_gamma  131.74513
_cell_volume       244.96822
_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
  Pm1 Pm 0.07171 0.92829 0.21581 1.00000
  Pm2 Pm 0.92829 0.07171 0.78419 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.35726 0.64274 0.07120 1.00000
  Pr3 Pr 0.64274 0.35726 0.92880 1.00000
  Sm1 Sm 0.21473 0.78527 0.64207 1.00000
  Sm2 Sm 0.78527 0.21473 0.35793 1.00000
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