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La3PrSm2

Alexandria ALEX

Alex-ID: agm034258454 · Space group: C2/m (#12)

Basic Information

Formula
La3PrSm2
Alex-ID
agm034258454
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
428.54
ų
Cell a
8.2399
Å
Cell b
8.2399
Å
Cell c
10.4667
Å
α angle
89.92
°
β angle
90.08
°
γ angle
142.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PrSm2
La
6.00 · 50.0%
Pr
2.00 · 16.7%
Sm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
0.0178
eV/atom
Corrected total energy
-57.8125
eV
Raw total energy
-57.8125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
20.9331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1135_spg12

Decomposition

La3PrSm4 La5Pr La2Pr

Computed at

2025-04-15 06:35:28

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: agm034258454).

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 agm034258454
data_agm034258454
_cell_length_a     8.23989
_cell_length_b     8.23989
_cell_length_c     10.46673
_cell_angle_alpha  89.91622
_cell_angle_beta   90.08378
_cell_angle_gamma  142.91247
_cell_volume       428.54433
_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 0.08281 0.91719 0.37277 1.00000
  La2 La 0.91719 0.08281 0.62723 1.00000
  La3 La 0.75025 0.24975 0.37337 1.00000
  La4 La 0.24975 0.75025 0.62663 1.00000
  La5 La 0.75055 0.24945 0.87650 1.00000
  La6 La 0.24945 0.75055 0.12350 1.00000
  Pr1 Pr 0.41691 0.58309 0.37283 1.00000
  Pr2 Pr 0.58309 0.41691 0.62717 1.00000
  Sm1 Sm 0.91829 0.08171 0.12235 1.00000
  Sm2 Sm 0.08171 0.91829 0.87765 1.00000
  Sm3 Sm 0.58186 0.41814 0.12212 1.00000
  Sm4 Sm 0.41814 0.58186 0.87788 1.00000
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