Navigation

HEAS Data Platform · Materials Science Database

LaCuI5

Alexandria ALEX

Alex-ID: agm003154685 · Space group: P1 (#1)

Basic Information

Formula
LaCuI5
Alex-ID
agm003154685
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
361.37
ų
Cell a
8.5644
Å
Cell b
4.0858
Å
Cell c
10.4127
Å
α angle
90.28
°
β angle
97.24
°
γ angle
88.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCuI5
I
5.00 · 71.4%
Cu
1.00 · 14.3%
La
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-0.8555
eV/atom
Corrected total energy
-22.8268
eV
Raw total energy
-22.8268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3670
eV
DOS at Fermi level
1.9228
Total magnetisation
0.9095
μB

Additional Information

Prototype ID

ABC5_941_spg71

Decomposition

Cu3I4 LaI3 I

Computed at

2021-09-26 22:23:15.031464

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: agm003154685).

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 agm003154685
data_agm003154685
_cell_length_a     8.56436
_cell_length_b     4.08579
_cell_length_c     10.41268
_cell_angle_alpha  90.27934
_cell_angle_beta   97.23614
_cell_angle_gamma  88.69371
_cell_volume       361.36597
_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
  I1 I 0.50182 0.33053 0.87436 1.00000
  I2 I 0.90723 0.81081 0.82276 1.00000
  I3 I 0.13772 0.80448 0.18729 1.00000
  I4 I 0.66368 0.82721 0.19307 1.00000
  I5 I 0.56663 0.32333 0.54802 1.00000
  Cu1 Cu 0.56644 0.82484 0.71449 1.00000
  La1 La 0.87858 0.31506 0.05924 1.00000
Get direct link