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Pr7Sm3

Alexandria ALEX

Alex-ID: agm005535951 · Space group: C2/m (#12)

Basic Information

Formula
Pr7Sm3
Alex-ID
agm005535951
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.57
ų
Cell a
5.2084
Å
Cell b
7.3731
Å
Cell c
11.0674
Å
α angle
119.91
°
β angle
103.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Sm3
Pr
7.00 · 70.0%
Sm
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
0.0154
eV/atom
Corrected total energy
-47.5044
eV
Raw total energy
-47.5044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
15.6199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_0_spg12

Decomposition

PrSm4 Pr

Computed at

2023-05-28 03:40:38.641030

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: agm005535951).

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 agm005535951
data_agm005535951
_cell_length_a     5.20841
_cell_length_b     7.37312
_cell_length_c     11.06736
_cell_angle_alpha  119.91009
_cell_angle_beta   103.60957
_cell_angle_gamma  90.00000
_cell_volume       354.56936
_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 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.20003 0.29931 0.40007 1.00000
  Pr3 Pr 0.79997 0.70069 0.59993 1.00000
  Pr4 Pr 0.39932 0.09970 0.79864 1.00000
  Pr5 Pr 0.60068 0.90030 0.20136 1.00000
  Pr6 Pr 0.40020 0.60029 0.80041 1.00000
  Pr7 Pr 0.59980 0.39971 0.19959 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.20056 0.80082 0.40112 1.00000
  Sm3 Sm 0.79944 0.19918 0.59888 1.00000
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