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La4C2Cl

Alexandria ALEX

Alex-ID: agm096571375 · Space group: P2/m (#10)

Basic Information

Formula
La4C2Cl
Alex-ID
agm096571375
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
181.21
ų
Cell a
6.6273
Å
Cell b
3.7454
Å
Cell c
7.3021
Å
α angle
90.00
°
β angle
91.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4C2Cl
La
4.00 · 57.1%
C
2.00 · 28.6%
Cl
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.6888
eV/atom
Corrected total energy
-44.2329
eV
Raw total energy
-44.2329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

La2C2Cl La

Computed at

2025-04-10 15:18:57

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: agm096571375).

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 agm096571375
data_agm096571375
_cell_length_a     6.62725
_cell_length_b     3.74544
_cell_length_c     7.30209
_cell_angle_alpha  90.00000
_cell_angle_beta   91.22147
_cell_angle_gamma  90.00000
_cell_volume       181.21091
_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 0.67349 0.50000 0.19396 1.00000
  La2 La 0.16562 0.00000 0.20126 1.00000
  La3 La 0.83438 0.00000 0.79874 1.00000
  La4 La 0.32651 0.50000 0.80604 1.00000
  C1 C 0.50000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
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