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La3Cl

Alexandria ALEX

Alex-ID: agm005495936 · Space group: Cmcm (#63)

Basic Information

Formula
La3Cl
Alex-ID
agm005495936
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
260.29
ų
Cell a
8.4678
Å
Cell b
8.4678
Å
Cell c
3.6422
Å
α angle
90.00
°
β angle
90.00
°
γ angle
94.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Cl
La
6.00 · 75.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2350
eV/atom
Formation energy
-0.7174
eV/atom
Corrected total energy
-37.8119
eV
Raw total energy
-37.8119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
9.4111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1693_spg63

Decomposition

La2Cl5 La

Computed at

2023-03-18 18:03:26.111562

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: agm005495936).

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 agm005495936
data_agm005495936
_cell_length_a     8.46776
_cell_length_b     8.46776
_cell_length_c     3.64222
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  94.68700
_cell_volume       260.28505
_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 0.14802 0.85198 0.75000 1.00000
  La2 La 0.85198 0.14802 0.25000 1.00000
  La3 La 0.59757 0.84049 0.75000 1.00000
  La4 La 0.40243 0.15951 0.25000 1.00000
  La5 La 0.84049 0.59757 0.25000 1.00000
  La6 La 0.15951 0.40243 0.75000 1.00000
  Cl1 Cl 0.63090 0.36910 0.75000 1.00000
  Cl2 Cl 0.36910 0.63090 0.25000 1.00000
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