Navigation

HEAS Data Platform · Materials Science Database

La12Pr5Sm2

Alexandria ALEX

Alex-ID: agm005649276 · Space group: P-1 (#2)

Basic Information

Formula
La12Pr5Sm2
Alex-ID
agm005649276
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
692.59
ų
Cell a
6.5058
Å
Cell b
9.7818
Å
Cell c
12.7373
Å
α angle
72.31
°
β angle
66.78
°
γ angle
94.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Pr5Sm2
La
12.00 · 63.2%
Pr
5.00 · 26.3%
Sm
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
0.0755
eV/atom
Corrected total energy
-91.0621
eV
Raw total energy
-91.0621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.8211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_411_spg2

Decomposition

La3PrSm4 La5Pr La2Pr

Computed at

2023-06-26 00:21:07.301823

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: agm005649276).

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 agm005649276
data_agm005649276
_cell_length_a     6.50582
_cell_length_b     9.78178
_cell_length_c     12.73727
_cell_angle_alpha  72.31136
_cell_angle_beta   66.77943
_cell_angle_gamma  94.08990
_cell_volume       692.58531
_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 0.11448 0.94851 0.86134 1.00000
  La2 La 0.21124 0.58977 0.03183 1.00000
  La3 La 0.21579 0.05965 0.54299 1.00000
  La4 La 0.65575 0.66629 0.10853 1.00000
  La5 La 0.66017 0.17104 0.63600 1.00000
  La6 La 0.22788 0.44784 0.40120 1.00000
  La7 La 0.77212 0.55216 0.59880 1.00000
  La8 La 0.34425 0.33371 0.89147 1.00000
  La9 La 0.33983 0.82896 0.36400 1.00000
  La10 La 0.78876 0.41023 0.96817 1.00000
  La11 La 0.78421 0.94035 0.45701 1.00000
  La12 La 0.88552 0.05149 0.13866 1.00000
  Pr1 Pr 0.29442 0.21275 0.22075 1.00000
  Pr2 Pr 0.74666 0.31199 0.30935 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Pr4 Pr 0.25334 0.68801 0.69065 1.00000
  Pr5 Pr 0.70558 0.78725 0.77925 1.00000
  Sm1 Sm 0.09157 0.30874 0.70974 1.00000
  Sm2 Sm 0.90843 0.69126 0.29026 1.00000
Get direct link