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La2ScIn3

Alexandria ALEX

Alex-ID: agm019330160 · Space group: Imma (#74)

Basic Information

Formula
La2ScIn3
Alex-ID
agm019330160
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
335.84
ų
Cell a
9.3756
Å
Cell b
9.3756
Å
Cell c
9.3756
Å
α angle
146.49
°
β angle
131.86
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ScIn3
La
4.00 · 33.3%
Sc
2.00 · 16.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.4474
eV/atom
Corrected total energy
-54.3596
eV
Raw total energy
-54.3596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
8.0821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4637_spg74

Decomposition

La2ScIn3

Computed at

2025-04-14 08:02:20

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: agm019330160).

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 agm019330160
data_agm019330160
_cell_length_a     9.37560
_cell_length_b     9.37560
_cell_length_c     9.37560
_cell_angle_alpha  146.48739
_cell_angle_beta   131.85504
_cell_angle_gamma  59.93298
_cell_volume       335.83593
_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 0.91957 0.16957 0.75000 1.00000
  La2 La 0.24036 0.49036 0.75000 1.00000
  La3 La 0.08043 0.83043 0.25000 1.00000
  La4 La 0.75964 0.50964 0.25000 1.00000
  Sc1 Sc 0.59596 0.84596 0.75000 1.00000
  Sc2 Sc 0.40404 0.15404 0.25000 1.00000
  In1 In 0.63505 0.67570 0.95935 1.00000
  In2 In 0.78365 0.32430 0.45935 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  In4 In 0.36495 0.32430 0.04065 1.00000
  In5 In 0.50000 0.00000 0.50000 1.00000
  In6 In 0.21635 0.67570 0.54065 1.00000
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