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La3CI3

Alexandria ALEX

Alex-ID: agm003545194 · Space group: C2/m (#12)

Basic Information

Formula
La3CI3
Alex-ID
agm003545194
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
485.36
ų
Cell a
7.9683
Å
Cell b
7.9683
Å
Cell c
8.2831
Å
α angle
98.11
°
β angle
98.11
°
γ angle
108.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3CI3
La
6.00 · 42.9%
C
2.00 · 14.3%
I
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1805
eV/atom
Formation energy
-0.9030
eV/atom
Corrected total energy
-69.9548
eV
Raw total energy
-69.9548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
9.2035
Total magnetisation
1.8399
μB

Additional Information

Prototype ID

AB3C3_305_spg12

Decomposition

La7C3I10 La4C2I5 La

Computed at

2022-03-23 10:33:58.488605

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: agm003545194).

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 agm003545194
data_agm003545194
_cell_length_a     7.96828
_cell_length_b     7.96828
_cell_length_c     8.28311
_cell_angle_alpha  98.10909
_cell_angle_beta   98.10909
_cell_angle_gamma  108.06600
_cell_volume       485.36092
_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 0.90637 0.90637 0.16471 1.00000
  La2 La 0.86558 0.56542 0.76225 1.00000
  La3 La 0.56542 0.86558 0.76225 1.00000
  La4 La 0.13442 0.43458 0.23775 1.00000
  La5 La 0.43458 0.13442 0.23775 1.00000
  La6 La 0.09363 0.09363 0.83529 1.00000
  C1 C 0.83795 0.83795 0.86350 1.00000
  C2 C 0.16205 0.16205 0.13650 1.00000
  I1 I 0.60404 0.60404 0.33712 1.00000
  I2 I 0.16852 0.83148 0.50000 1.00000
  I3 I 0.83148 0.16852 0.50000 1.00000
  I4 I 0.26993 0.73007 0.00000 1.00000
  I5 I 0.73007 0.26993 0.00000 1.00000
  I6 I 0.39596 0.39596 0.66288 1.00000
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