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La6Al2In

Alexandria ALEX

Alex-ID: agm005706241 · Space group: Immm (#71)

Basic Information

Formula
La6Al2In
Alex-ID
agm005706241
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
587.27
ų
Cell a
9.1507
Å
Cell b
9.1507
Å
Cell c
9.1507
Å
α angle
105.11
°
β angle
112.11
°
γ angle
111.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Al2In
La
12.00 · 66.7%
Al
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.2632
eV/atom
Corrected total energy
-84.3883
eV
Raw total energy
-84.3883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
23.4064
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1148_spg71

Decomposition

La3In LaAl La

Computed at

2023-07-06 10:38:28.847470

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: agm005706241).

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 agm005706241
data_agm005706241
_cell_length_a     9.15068
_cell_length_b     9.15068
_cell_length_c     9.15068
_cell_angle_alpha  105.10677
_cell_angle_beta   112.11420
_cell_angle_gamma  111.28010
_cell_volume       587.26995
_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 0.53691 0.72308 0.81383 1.00000
  La2 La 0.46309 0.27692 0.18617 1.00000
  La3 La 0.09075 0.27692 0.81383 1.00000
  La4 La 0.90925 0.72308 0.18617 1.00000
  La5 La 0.79812 0.75349 0.55161 1.00000
  La6 La 0.20188 0.24651 0.44839 1.00000
  La7 La 0.20188 0.75349 0.95537 1.00000
  La8 La 0.79812 0.24651 0.04463 1.00000
  La9 La 0.71449 0.39248 0.67799 1.00000
  La10 La 0.28551 0.60752 0.32201 1.00000
  La11 La 0.28551 0.96350 0.67799 1.00000
  La12 La 0.71449 0.03650 0.32201 1.00000
  Al1 Al 0.50000 0.38067 0.88067 1.00000
  Al2 Al 0.50000 0.61933 0.11933 1.00000
  Al3 Al 0.63700 1.00000 0.63700 1.00000
  Al4 Al 0.36300 0.00000 0.36300 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
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