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La5PrSm12

Alexandria ALEX

Alex-ID: agm063058366 · Space group: C2/m (#12)

Basic Information

Formula
La5PrSm12
Alex-ID
agm063058366
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
626.43
ų
Cell a
6.3763
Å
Cell b
6.3763
Å
Cell c
17.9140
Å
α angle
86.60
°
β angle
93.40
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5PrSm12
La
5.00 · 27.8%
Pr
1.00 · 5.6%
Sm
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
0.0066
eV/atom
Corrected total energy
-85.9847
eV
Raw total energy
-85.9847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
23.3728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

La3PrSm4 La3Sm5 PrSm4

Computed at

2025-02-05 12:29:49

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: agm063058366).

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 agm063058366
data_agm063058366
_cell_length_a     6.37631
_cell_length_b     6.37631
_cell_length_c     17.91397
_cell_angle_alpha  86.59940
_cell_angle_beta   93.40060
_cell_angle_gamma  60.02046
_cell_volume       626.43407
_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 0.50000 0.00000 1.00000
  La2 La 0.16663 0.16663 0.00000 1.00000
  La3 La 0.83337 0.83337 0.00000 1.00000
  La4 La 0.66669 0.66669 0.50000 1.00000
  La5 La 0.33331 0.33331 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.22255 0.77745 0.16713 1.00000
  Sm2 Sm 0.77745 0.22255 0.83287 1.00000
  Sm3 Sm 0.38969 0.61031 0.66945 1.00000
  Sm4 Sm 0.61031 0.38969 0.33055 1.00000
  Sm5 Sm 0.05668 0.27645 0.66945 1.00000
  Sm6 Sm 0.27645 0.05668 0.33055 1.00000
  Sm7 Sm 0.72355 0.94332 0.66945 1.00000
  Sm8 Sm 0.94332 0.72355 0.33055 1.00000
  Sm9 Sm 0.11079 0.55589 0.83285 1.00000
  Sm10 Sm 0.44411 0.88921 0.83285 1.00000
  Sm11 Sm 0.55589 0.11079 0.16715 1.00000
  Sm12 Sm 0.88921 0.44411 0.16715 1.00000
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