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Pm2Pr3Sm2

Alexandria ALEX

Alex-ID: agm010045548 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr3Sm2
Alex-ID
agm010045548
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.96
ų
Cell a
6.3543
Å
Cell b
6.3543
Å
Cell c
8.2090
Å
α angle
82.57
°
β angle
82.57
°
γ angle
48.29
°

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
0.0184
eV/atom
Formation energy
0.0157
eV/atom
Corrected total energy
-33.1905
eV
Raw total energy
-33.1905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

PrSm4 Pm2Pr Pr

Computed at

2024-05-15 10:35:13.782196

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: agm010045548).

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 agm010045548
data_agm010045548
_cell_length_a     6.35429
_cell_length_b     6.35429
_cell_length_c     8.20905
_cell_angle_alpha  82.57233
_cell_angle_beta   82.57233
_cell_angle_gamma  48.29409
_cell_volume       244.95977
_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 0.14331 0.14331 0.57027 1.00000
  Pm2 Pm 0.85669 0.85669 0.42973 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.57180 0.57180 0.28507 1.00000
  Pr3 Pr 0.42820 0.42820 0.71493 1.00000
  Sm1 Sm 0.71440 0.71440 0.85655 1.00000
  Sm2 Sm 0.28560 0.28560 0.14345 1.00000
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