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La2C2Cl

Alexandria ALEX

Alex-ID: agm005874495 · Space group: C2/c (#15)

Basic Information

Formula
La2C2Cl
Alex-ID
agm005874495
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
211.67
ų
Cell a
4.2397
Å
Cell b
6.7839
Å
Cell c
7.7982
Å
α angle
100.86
°
β angle
105.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2C2Cl
La
4.00 · 40.0%
C
4.00 · 40.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0628
eV/atom
Corrected total energy
-69.7413
eV
Raw total energy
-69.7413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_127_spg15

Decomposition

La2C2Cl

Computed at

2023-08-03 11:46:33.604154

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: agm005874495).

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 agm005874495
data_agm005874495
_cell_length_a     4.23971
_cell_length_b     6.78392
_cell_length_c     7.79821
_cell_angle_alpha  100.86270
_cell_angle_beta   105.77372
_cell_angle_gamma  90.00000
_cell_volume       211.66585
_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 0.54723 0.35022 0.70144 1.00000
  La2 La 0.15421 0.85022 0.70144 1.00000
  La3 La 0.45277 0.64978 0.29856 1.00000
  La4 La 0.84579 0.14978 0.29856 1.00000
  C1 C 0.35746 0.02645 0.44601 1.00000
  C2 C 0.91145 0.47355 0.55399 1.00000
  C3 C 0.64254 0.97355 0.55399 1.00000
  C4 C 0.08855 0.52645 0.44601 1.00000
  Cl1 Cl 0.78734 0.75000 1.00000 1.00000
  Cl2 Cl 0.21266 0.25000 0.00000 1.00000
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