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La4SbAs2Cl

Alexandria ALEX

Alex-ID: agm040784571 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La4SbAs2Cl
Alex-ID
agm040784571
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
243.94
ų
Cell a
7.5741
Å
Cell b
4.4074
Å
Cell c
7.7344
Å
α angle
90.00
°
β angle
109.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4SbAs2Cl
La
4.00 · 50.0%
Sb
1.00 · 12.5%
As
2.00 · 25.0%
Cl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-1.6386
eV/atom
Corrected total energy
-47.4941
eV
Raw total energy
-47.4941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0545
eV
DOS at Fermi level
3.8045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

La6As5Cl La2AsCl2 La5Sb3Cl LaSb

Computed at

2025-06-30 22:04:55

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: agm040784571).

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 agm040784571
data_agm040784571
_cell_length_a     7.57410
_cell_length_b     4.40737
_cell_length_c     7.73439
_cell_angle_alpha  90.00000
_cell_angle_beta   109.12471
_cell_angle_gamma  90.00000
_cell_volume       243.93838
_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 0.75956 0.00000 0.27276 1.00000
  La2 La 0.24044 0.00000 0.72724 1.00000
  La3 La 0.25631 0.50000 0.26831 1.00000
  La4 La 0.74369 0.50000 0.73169 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
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