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La5In11Cu6

Alexandria ALEX

Alex-ID: agm008605800 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La5In11Cu6
Alex-ID
agm008605800
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
518.03
ų
Cell a
10.8024
Å
Cell b
10.8024
Å
Cell c
4.4518
Å
α angle
90.00
°
β angle
90.00
°
γ angle
94.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5In11Cu6
La
5.00 · 22.7%
In
11.00 · 50.0%
Cu
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.3184
eV/atom
Corrected total energy
-87.0668
eV
Raw total energy
-87.0668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
10.7374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

LaInCu5 LaIn3 La3In5

Computed at

2024-05-11 05:11:01.352161

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: agm008605800).

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 agm008605800
data_agm008605800
_cell_length_a     10.80240
_cell_length_b     10.80240
_cell_length_c     4.45181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  94.29229
_cell_volume       518.03329
_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 0.02730 0.69164 0.50000 1.00000
  La2 La 0.30836 0.97270 0.50000 1.00000
  La3 La 0.69164 0.02730 0.50000 1.00000
  La4 La 0.97270 0.30836 0.50000 1.00000
  La5 La 0.50000 0.50000 0.00000 1.00000
  In1 In 0.31162 0.31162 0.50000 1.00000
  In2 In 0.68838 0.68838 0.50000 1.00000
  In3 In 0.72152 0.27848 0.00000 1.00000
  In4 In 0.85038 0.53321 0.00000 1.00000
  In5 In 0.15975 0.15975 0.00000 1.00000
  In6 In 0.84025 0.84025 0.00000 1.00000
  In7 In 0.14962 0.46679 0.00000 1.00000
  In8 In 0.27848 0.72152 0.00000 1.00000
  In9 In 0.53321 0.85038 0.00000 1.00000
  In10 In 0.00000 0.00000 0.50000 1.00000
  In11 In 0.46679 0.14962 0.00000 1.00000
  Cu1 Cu 0.89380 0.10620 0.00000 1.00000
  Cu2 Cu 0.55421 0.27549 0.50000 1.00000
  Cu3 Cu 0.44579 0.72451 0.50000 1.00000
  Cu4 Cu 0.10620 0.89380 0.00000 1.00000
  Cu5 Cu 0.72451 0.44579 0.50000 1.00000
  Cu6 Cu 0.27549 0.55421 0.50000 1.00000
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