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LaSmGa

Alexandria ALEX

Alex-ID: agm005623948 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
LaSmGa
Alex-ID
agm005623948
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
262.72
ų
Cell a
4.5852
Å
Cell b
8.1340
Å
Cell c
8.1340
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSmGa
La
3.00 · 33.3%
Sm
3.00 · 33.3%
Ga
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.4085
eV/atom
Corrected total energy
-41.7171
eV
Raw total energy
-41.7171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

La3Sm5 Sm3Ga2 La2Ga

Computed at

2023-06-17 09:32:46.627872

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: agm005623948).

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 agm005623948
data_agm005623948
_cell_length_a     4.58517
_cell_length_b     8.13401
_cell_length_c     8.13397
_cell_angle_alpha  120.00017
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.71996
_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 0.40192 0.40192 1.00000
  La2 La 0.50000 0.00000 0.59808 1.00000
  La3 La 0.50000 0.59806 1.00000 1.00000
  Sm1 Sm 0.00000 0.73225 0.73225 1.00000
  Sm2 Sm 0.00000 0.99999 0.26775 1.00000
  Sm3 Sm 0.00000 0.26775 1.00000 1.00000
  Ga1 Ga 0.00000 0.33333 0.66667 1.00000
  Ga2 Ga 0.00000 0.66667 0.33333 1.00000
  Ga3 Ga 0.50000 0.00001 0.00000 1.00000
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