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La2Sc2In5

Alexandria ALEX

Alex-ID: agm009076326 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Sc2In5
Alex-ID
agm009076326
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.56
ų
Cell a
7.0482
Å
Cell b
7.0482
Å
Cell c
8.7932
Å
α angle
68.64
°
β angle
68.64
°
γ angle
37.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sc2In5
La
2.00 · 22.2%
Sc
2.00 · 22.2%
In
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-0.3788
eV/atom
Corrected total energy
-39.7757
eV
Raw total energy
-39.7757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_979_spg2

Decomposition

La3In5 La2ScIn3 ScIn

Computed at

2024-03-07 18:17:52.768462

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: agm009076326).

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 agm009076326
data_agm009076326
_cell_length_a     7.04820
_cell_length_b     7.04820
_cell_length_c     8.79319
_cell_angle_alpha  68.64101
_cell_angle_beta   68.64101
_cell_angle_gamma  37.51702
_cell_volume       245.55622
_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 0.40341 0.40341 0.86328 1.00000
  La2 La 0.59659 0.59659 0.13672 1.00000
  Sc1 Sc 0.65109 0.65109 0.51415 1.00000
  Sc2 Sc 0.34891 0.34891 0.48585 1.00000
  In1 In 0.23559 0.23559 0.24694 1.00000
  In2 In 0.76441 0.76441 0.75306 1.00000
  In3 In 0.11340 0.11340 0.79200 1.00000
  In4 In 0.88660 0.88660 0.20800 1.00000
  In5 In 0.00000 0.00000 0.50000 1.00000
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