Navigation

HEAS Data Platform · Materials Science Database

La5Sm3In2

Alexandria ALEX

Alex-ID: agm003344985 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
La5Sm3In2
Alex-ID
agm003344985
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
680.06
ų
Cell a
6.7041
Å
Cell b
10.6582
Å
Cell c
10.6582
Å
α angle
91.25
°
β angle
71.67
°
γ angle
71.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Sm3In2
La
10.00 · 50.0%
Sm
6.00 · 30.0%
In
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2932
eV/atom
Formation energy
0.0617
eV/atom
Corrected total energy
-87.4593
eV
Raw total energy
-87.4593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
23.2442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_99_spg72

Decomposition

LaSm5In2 La3In Sm

Computed at

2022-01-30 18:57:15.297331

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: agm003344985).

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 agm003344985
data_agm003344985
_cell_length_a     6.70415
_cell_length_b     10.65817
_cell_length_c     10.65817
_cell_angle_alpha  91.24667
_cell_angle_beta   71.66894
_cell_angle_gamma  71.66890
_cell_volume       680.05674
_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 0.25000 0.50000 0.50000 1.00000
  La2 La 0.75000 0.50000 0.50000 1.00000
  La3 La 0.49866 0.75134 0.75134 1.00000
  La4 La 0.00134 0.24866 0.24866 1.00000
  La5 La 0.50134 0.24866 0.24866 1.00000
  La6 La 0.99866 0.75134 0.75134 1.00000
  La7 La 0.12752 0.52217 0.22278 1.00000
  La8 La 0.87248 0.47783 0.77722 1.00000
  La9 La 0.62752 0.22278 0.52217 1.00000
  La10 La 0.37248 0.77722 0.47783 1.00000
  Sm1 Sm 0.25000 0.00000 0.00000 1.00000
  Sm2 Sm 0.75000 0.00000 0.00000 1.00000
  Sm3 Sm 0.38704 0.34962 0.87630 1.00000
  Sm4 Sm 0.61296 0.65038 0.12370 1.00000
  Sm5 Sm 0.88704 0.87630 0.34962 1.00000
  Sm6 Sm 0.11296 0.12370 0.65038 1.00000
  In1 In 0.12439 0.72541 0.02582 1.00000
  In2 In 0.87561 0.27459 0.97418 1.00000
  In3 In 0.62439 0.02582 0.72541 1.00000
  In4 In 0.37561 0.97418 0.27459 1.00000
Get direct link