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La5Pr2Sm

Alexandria ALEX

Alex-ID: agm020439014 · Space group: C2/m (#12)

Basic Information

Formula
La5Pr2Sm
Alex-ID
agm020439014
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.19
ų
Cell a
6.4121
Å
Cell b
6.4121
Å
Cell c
10.5209
Å
α angle
65.80
°
β angle
114.20
°
γ angle
131.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pr2Sm
La
5.00 · 62.5%
Pr
2.00 · 25.0%
Sm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
0.0105
eV/atom
Corrected total energy
-38.8450
eV
Raw total energy
-38.8450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
13.6029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_199_spg2

Decomposition

La3PrSm4 La5Pr La2Pr

Computed at

2025-07-01 23:10:33

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: agm020439014).

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 agm020439014
data_agm020439014
_cell_length_a     6.41214
_cell_length_b     6.41214
_cell_length_c     10.52087
_cell_angle_alpha  65.79569
_cell_angle_beta   114.20431
_cell_angle_gamma  131.54341
_cell_volume       289.19242
_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 0.00000 0.00000 0.50000 1.00000
  La2 La 0.24982 0.75018 0.37409 1.00000
  La3 La 0.75005 0.24995 0.12432 1.00000
  La4 La 0.75018 0.24982 0.62591 1.00000
  La5 La 0.24995 0.75005 0.87568 1.00000
  Pr1 Pr 0.50052 0.49948 0.24853 1.00000
  Pr2 Pr 0.49948 0.50052 0.75147 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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