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LaICl

Alexandria ALEX

Alex-ID: agm003600554 · Space group: C2/m (#12)

Basic Information

Formula
LaICl
Alex-ID
agm003600554
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.46
ų
Cell a
3.8849
Å
Cell b
7.6663
Å
Cell c
8.6584
Å
α angle
104.11
°
β angle
102.84
°
γ angle
104.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaICl
La
2.00 · 33.3%
I
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
-1.8634
eV/atom
Corrected total energy
-26.6433
eV
Raw total energy
-26.6433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
4.7951
Total magnetisation
0.3338
μB

Additional Information

Prototype ID

ABC_443_spg12

Decomposition

LaI2 La2Cl5 LaI

Computed at

2022-03-06 15:13:49.110012

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: agm003600554).

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 agm003600554
data_agm003600554
_cell_length_a     3.88490
_cell_length_b     7.66634
_cell_length_c     8.65839
_cell_angle_alpha  104.10501
_cell_angle_beta   102.84090
_cell_angle_gamma  104.76337
_cell_volume       230.45733
_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 0.40619 0.77681 0.03718 1.00000
  La2 La 0.59381 0.22319 0.96282 1.00000
  I1 I 0.94278 0.61860 0.27101 1.00000
  I2 I 0.05722 0.38140 0.72899 1.00000
  Cl1 Cl 0.85010 0.89084 0.80674 1.00000
  Cl2 Cl 0.14990 0.10916 0.19326 1.00000
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