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LaSm5

Alexandria ALEX

Alex-ID: agm008136170 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
LaSm5
Alex-ID
agm008136170
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
208.50
ų
Cell a
6.4056
Å
Cell b
6.4056
Å
Cell c
5.8676
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm5
La
1.00 · 16.7%
Sm
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
0.0338
eV/atom
Corrected total energy
-28.3422
eV
Raw total energy
-28.3422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_103_spg65

Decomposition

La3Sm5 Sm

Computed at

2024-05-04 11:17:30.871412

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: agm008136170).

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 agm008136170
data_agm008136170
_cell_length_a     6.40558
_cell_length_b     6.40558
_cell_length_c     5.86757
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       208.49977
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.66381 0.66381 0.50000 1.00000
  Sm2 Sm 0.33619 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.33619 0.50000 1.00000
  Sm4 Sm 0.66667 0.33333 0.00000 1.00000
  Sm5 Sm 0.33333 0.66667 0.00000 1.00000
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