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La2ScIn9

Alexandria ALEX

Alex-ID: agm044281085 · Space group: P4/mmm (#123)

Basic Information

Formula
La2ScIn9
Alex-ID
agm044281085
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
312.53
ų
Cell a
4.7206
Å
Cell b
4.7206
Å
Cell c
14.0250
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ScIn9
La
2.00 · 16.7%
Sc
1.00 · 8.3%
In
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.3999
eV/atom
Corrected total energy
-45.9120
eV
Raw total energy
-45.9120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
7.0376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

ScIn3 LaIn3

Computed at

2024-11-13 15:03:59.410702

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: agm044281085).

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 agm044281085
data_agm044281085
_cell_length_a     4.72056
_cell_length_b     4.72056
_cell_length_c     14.02496
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.52734
_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 0.32594 1.00000
  La2 La 0.00000 0.00000 0.67406 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.33150 1.00000
  In3 In 0.50000 0.50000 0.66850 1.00000
  In4 In 0.50000 0.00000 0.15444 1.00000
  In5 In 0.50000 0.00000 0.50000 1.00000
  In6 In 0.50000 0.00000 0.84556 1.00000
  In7 In 0.00000 0.50000 0.15444 1.00000
  In8 In 0.00000 0.50000 0.50000 1.00000
  In9 In 0.00000 0.50000 0.84556 1.00000
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