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La5(PrSm)3

Alexandria ALEX

Alex-ID: agm005685429 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
La5(PrSm)3
Alex-ID
agm005685429
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
409.57
ų
Cell a
3.5184
Å
Cell b
11.5938
Å
Cell c
11.5938
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(PrSm)3
La
5.00 · 45.5%
Pr
3.00 · 27.3%
Sm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2821
eV/atom
Formation energy
0.2746
eV/atom
Corrected total energy
-50.1394
eV
Raw total energy
-50.1394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

LaPr La3PrSm4 La2Pr

Computed at

2023-06-23 01:18:12.039482

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: agm005685429).

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 agm005685429
data_agm005685429
_cell_length_a     3.51840
_cell_length_b     11.59385
_cell_length_c     11.59384
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00334
_cell_angle_gamma  89.99833
_cell_volume       409.57243
_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 0.66667 0.33333 1.00000
  La2 La 0.50000 0.33333 0.66667 1.00000
  La3 La 0.50002 0.33827 0.00000 1.00000
  La4 La 0.50002 0.66173 0.66173 1.00000
  La5 La 0.49997 1.00000 0.33827 1.00000
  Pr1 Pr 0.00000 0.59906 1.00000 1.00000
  Pr2 Pr 1.00000 0.00000 0.59906 1.00000
  Pr3 Pr 0.00000 0.40094 0.40094 1.00000
  Sm1 Sm 0.49999 0.84082 1.00000 1.00000
  Sm2 Sm 0.49999 0.15918 0.15918 1.00000
  Sm3 Sm 0.50002 0.00000 0.84082 1.00000
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