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La2In3Cu2

Alexandria ALEX

Alex-ID: agm002268142 · Space group: C2/m (#12)

Basic Information

Formula
La2In3Cu2
Alex-ID
agm002268142
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.18
ų
Cell a
4.4724
Å
Cell b
5.9177
Å
Cell c
7.4934
Å
α angle
70.02
°
β angle
72.60
°
γ angle
67.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2In3Cu2
In
3.00 · 42.9%
Cu
2.00 · 28.6%
La
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-0.3104
eV/atom
Corrected total energy
-28.6564
eV
Raw total energy
-28.6564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

LaInCu LaInCu5 La3In5

Computed at

2018-12-26 03:32:38

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: agm002268142).

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 agm002268142
data_agm002268142
_cell_length_a     4.47236
_cell_length_b     5.91772
_cell_length_c     7.49343
_cell_angle_alpha  70.02165
_cell_angle_beta   72.60182
_cell_angle_gamma  67.72900
_cell_volume       169.17519
_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
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.36282 0.83140 0.44487 1.00000
  In3 In 0.63718 0.16860 0.55513 1.00000
  Cu1 Cu 0.15147 0.89205 0.80541 1.00000
  Cu2 Cu 0.84853 0.10795 0.19459 1.00000
  La1 La 0.13332 0.51662 0.21636 1.00000
  La2 La 0.86668 0.48338 0.78364 1.00000
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