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La3CCl3

Alexandria ALEX

Alex-ID: agm003545202 · Space group: C2/m (#12)

Basic Information

Formula
La3CCl3
Alex-ID
agm003545202
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.49
ų
Cell a
7.6717
Å
Cell b
7.6717
Å
Cell c
7.0747
Å
α angle
91.86
°
β angle
91.86
°
γ angle
110.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3CCl3
La
6.00 · 42.9%
C
2.00 · 14.3%
Cl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2475
eV/atom
Formation energy
-1.5719
eV/atom
Corrected total energy
-77.5426
eV
Raw total energy
-77.5426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.3499
Total magnetisation
2.7479
μB

Additional Information

Prototype ID

AB3C3_305_spg12

Decomposition

La4CCl5 La4C2Cl5 La

Computed at

2022-03-23 10:21:50.363681

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: agm003545202).

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 agm003545202
data_agm003545202
_cell_length_a     7.67165
_cell_length_b     7.67165
_cell_length_c     7.07471
_cell_angle_alpha  91.85697
_cell_angle_beta   91.85697
_cell_angle_gamma  110.45796
_cell_volume       389.48536
_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 0.88070 0.88070 0.20250 1.00000
  La2 La 0.88074 0.57414 0.76147 1.00000
  La3 La 0.57414 0.88074 0.76147 1.00000
  La4 La 0.11926 0.42586 0.23853 1.00000
  La5 La 0.42586 0.11926 0.23853 1.00000
  La6 La 0.11930 0.11930 0.79750 1.00000
  C1 C 0.84973 0.84973 0.86161 1.00000
  C2 C 0.15027 0.15027 0.13839 1.00000
  Cl1 Cl 0.53201 0.53201 0.26794 1.00000
  Cl2 Cl 0.17754 0.82246 0.50000 1.00000
  Cl3 Cl 0.82246 0.17754 0.50000 1.00000
  Cl4 Cl 0.24871 0.75129 0.00000 1.00000
  Cl5 Cl 0.75129 0.24871 0.00000 1.00000
  Cl6 Cl 0.46799 0.46799 0.73206 1.00000
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