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La8ScIn2

Alexandria ALEX

Alex-ID: agm005991284 · Space group: Immm (#71)

Basic Information

Formula
La8ScIn2
Alex-ID
agm005991284
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
373.16
ų
Cell a
5.2985
Å
Cell b
9.0225
Å
Cell c
9.3959
Å
α angle
118.68
°
β angle
106.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8ScIn2
La
8.00 · 72.7%
Sc
1.00 · 9.1%
In
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0855
eV/atom
Formation energy
-0.1288
eV/atom
Corrected total energy
-52.7073
eV
Raw total energy
-52.7072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_743_spg71

Decomposition

La3In La Sc

Computed at

2023-09-30 02:48:24

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: agm005991284).

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 agm005991284
data_agm005991284
_cell_length_a     5.29852
_cell_length_b     9.02253
_cell_length_c     9.39588
_cell_angle_alpha  118.68023
_cell_angle_beta   106.37720
_cell_angle_gamma  90.00000
_cell_volume       373.16412
_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 0.65657 0.87668 0.31314 1.00000
  La2 La 0.34348 0.56352 0.68696 1.00000
  La3 La 0.14454 0.14452 0.28908 1.00000
  La4 La 0.99999 0.32962 0.99998 1.00000
  La5 La 0.85546 0.85548 0.71092 1.00000
  La6 La 0.65652 0.43648 0.31304 1.00000
  La7 La 0.34343 0.12332 0.68686 1.00000
  La8 La 0.00001 0.67038 0.00002 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  In1 In 0.19673 0.69670 0.39345 1.00000
  In2 In 0.80327 0.30330 0.60655 1.00000
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