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LaSm7Ga4

Alexandria ALEX

Alex-ID: agm003667047 · Space group: C2/m (#12)

Basic Information

Formula
LaSm7Ga4
Alex-ID
agm003667047
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.66
ų
Cell a
5.6121
Å
Cell b
9.1963
Å
Cell c
7.4690
Å
α angle
77.15
°
β angle
67.93
°
γ angle
72.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm7Ga4
La
1.00 · 8.3%
Sm
7.00 · 58.3%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2178
eV/atom
Formation energy
-0.1998
eV/atom
Corrected total energy
-52.5068
eV
Raw total energy
-52.5068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.5359
Total magnetisation
0.3695
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

La3Sm5 Sm3Ga2 La2Ga

Computed at

2022-04-08 23:05:43.155023

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: agm003667047).

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 agm003667047
data_agm003667047
_cell_length_a     5.61211
_cell_length_b     9.19635
_cell_length_c     7.46902
_cell_angle_alpha  77.15373
_cell_angle_beta   67.93288
_cell_angle_gamma  72.23419
_cell_volume       337.66477
_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 0.79340 0.87884 0.53435 1.00000
  Sm2 Sm 0.20660 0.12116 0.46565 1.00000
  Sm3 Sm 0.06545 0.61062 0.25849 1.00000
  Sm4 Sm 0.93455 0.38938 0.74151 1.00000
  Sm5 Sm 0.29705 0.64201 0.76389 1.00000
  Sm6 Sm 0.50000 0.00000 0.00000 1.00000
  Sm7 Sm 0.70295 0.35799 0.23611 1.00000
  Ga1 Ga 0.55325 0.24201 0.65149 1.00000
  Ga2 Ga 0.44675 0.75799 0.34851 1.00000
  Ga3 Ga 0.68009 0.66996 0.96986 1.00000
  Ga4 Ga 0.31991 0.33004 0.03014 1.00000
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