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LaPr5Sm2

Alexandria ALEX

Alex-ID: agm044471913 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LaPr5Sm2
Alex-ID
agm044471913
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
286.89
ų
Cell a
6.4010
Å
Cell b
3.7070
Å
Cell c
12.2885
Å
α angle
90.00
°
β angle
100.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr5Sm2
La
1.00 · 12.5%
Pr
5.00 · 62.5%
Sm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
0.0198
eV/atom
Corrected total energy
-38.1358
eV
Raw total energy
-38.1358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
14.2520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_206_spg71

Decomposition

La3Pr5 PrSm4 Pr

Computed at

2025-07-01 23:57:31

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: agm044471913).

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 agm044471913
data_agm044471913
_cell_length_a     6.40105
_cell_length_b     3.70697
_cell_length_c     12.28847
_cell_angle_alpha  90.00000
_cell_angle_beta   100.30323
_cell_angle_gamma  90.00000
_cell_volume       286.88545
_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
  La1 La 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.25103 0.00000 0.75282 1.00000
  Pr2 Pr 0.74897 0.00000 0.24718 1.00000
  Pr3 Pr 0.75088 0.50000 0.75347 1.00000
  Pr4 Pr 0.24912 0.50000 0.24653 1.00000
  Pr5 Pr 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
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