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La3Sb2Cl

Alexandria ALEX

Alex-ID: agm005805529 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La3Sb2Cl
Alex-ID
agm005805529
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.60
ų
Cell a
4.6000
Å
Cell b
4.6000
Å
Cell c
9.9780
Å
α angle
103.33
°
β angle
103.33
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sb2Cl
La
3.00 · 50.0%
Sb
2.00 · 33.3%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-1.4891
eV/atom
Corrected total energy
-33.2152
eV
Raw total energy
-33.2152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0480
eV
DOS at Fermi level
4.1818
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

La6Sb5Cl La5Sb3Cl LaCl3

Computed at

2023-08-29 15:04:36.412019

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: agm005805529).

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 agm005805529
data_agm005805529
_cell_length_a     4.60003
_cell_length_b     4.59997
_cell_length_c     9.97797
_cell_angle_alpha  103.32504
_cell_angle_beta   103.32681
_cell_angle_gamma  90.00671
_cell_volume       199.60062
_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 0.93403 0.93594 0.87396 1.00000
  La2 La 0.26878 0.27004 0.54290 1.00000
  La3 La 0.59984 0.60108 0.20502 1.00000
  Sb1 Sb 0.10000 0.10124 0.20533 1.00000
  Sb2 Sb 0.76864 0.76988 0.54259 1.00000
  Cl1 Cl 0.43405 0.43593 0.87396 1.00000
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