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La3Pr5Sm4

Alexandria ALEX

Alex-ID: agm005696250 · Space group: P-1 (#2)

Basic Information

Formula
La3Pr5Sm4
Alex-ID
agm005696250
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
428.27
ų
Cell a
7.3701
Å
Cell b
11.6958
Å
Cell c
13.3422
Å
α angle
151.29
°
β angle
56.39
°
γ angle
129.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr5Sm4
La
3.00 · 25.0%
Pr
5.00 · 41.7%
Sm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-57.3710
eV
Raw total energy
-57.3710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
20.4354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

La3PrSm4 La3Pr5 PrSm4

Computed at

2023-06-29 12:48:06.047055

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: agm005696250).

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 agm005696250
data_agm005696250
_cell_length_a     7.37007
_cell_length_b     11.69579
_cell_length_c     13.34224
_cell_angle_alpha  151.28865
_cell_angle_beta   56.39479
_cell_angle_gamma  129.18034
_cell_volume       428.27437
_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 0.58567 0.16851 0.33425 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.41433 0.83149 0.66575 1.00000
  Pr1 Pr 0.33391 0.66781 0.83330 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.74857 0.50159 0.00154 1.00000
  Pr4 Pr 0.25143 0.49841 0.99846 1.00000
  Pr5 Pr 0.66609 0.33219 0.16670 1.00000
  Sm1 Sm 0.91773 0.83312 0.66766 1.00000
  Sm2 Sm 0.83447 0.66773 0.83339 1.00000
  Sm3 Sm 0.16553 0.33227 0.16661 1.00000
  Sm4 Sm 0.08227 0.16688 0.33234 1.00000
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