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PrSm2

Alexandria ALEX

Alex-ID: agm008045461 · Space group: Cmcm (#63)

Basic Information

Formula
PrSm2
Alex-ID
agm008045461
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
208.03
ų
Cell a
8.1908
Å
Cell b
8.1908
Å
Cell c
5.1670
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2
Pr
2.00 · 33.3%
Sm
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-28.3410
eV
Raw total energy
-28.3410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
9.0069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2982_spg74

Decomposition

PrSm4 Pr

Computed at

2024-05-10 13:28:22.066100

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: agm008045461).

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 agm008045461
data_agm008045461
_cell_length_a     8.19079
_cell_length_b     8.19079
_cell_length_c     5.16699
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12192
_cell_volume       208.02880
_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 0.58405 0.41595 0.75000 1.00000
  Pr2 Pr 0.41595 0.58405 0.25000 1.00000
  Sm1 Sm 0.91624 0.08376 0.75000 1.00000
  Sm2 Sm 0.24972 0.75028 0.75000 1.00000
  Sm3 Sm 0.75028 0.24972 0.25000 1.00000
  Sm4 Sm 0.08376 0.91624 0.25000 1.00000
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