Navigation

HEAS Data Platform · Materials Science Database

La3(In2Cu)2

Alexandria ALEX

Alex-ID: agm005606726 · Space group: C2/m (#12)

Basic Information

Formula
La3(In2Cu)2
Alex-ID
agm005606726
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.64
ų
Cell a
4.8048
Å
Cell b
6.2335
Å
Cell c
9.1171
Å
α angle
71.34
°
β angle
74.72
°
γ angle
67.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(In2Cu)2
La
3.00 · 33.3%
In
4.00 · 44.4%
Cu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-0.3944
eV/atom
Corrected total energy
-37.7307
eV
Raw total energy
-37.7307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

LaInCu LaInCu5 La3In5

Computed at

2023-06-26 23:15:25.810693

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: agm005606726).

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 agm005606726
data_agm005606726
_cell_length_a     4.80476
_cell_length_b     6.23352
_cell_length_c     9.11712
_cell_angle_alpha  71.34209
_cell_angle_beta   74.72204
_cell_angle_gamma  67.33164
_cell_volume       235.63703
_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 0.32440 0.70616 0.64504 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.67560 0.29384 0.35496 1.00000
  In1 In 0.26535 0.38492 0.08438 1.00000
  In2 In 0.73465 0.61508 0.91562 1.00000
  In3 In 0.02935 0.29946 0.64183 1.00000
  In4 In 0.97065 0.70054 0.35817 1.00000
  Cu1 Cu 0.40381 0.92322 0.26915 1.00000
  Cu2 Cu 0.59619 0.07678 0.73085 1.00000
Get direct link