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La4As3Cl

Alexandria ALEX

Alex-ID: agm014774595 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
La4As3Cl
Alex-ID
agm014774595
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
230.77
ų
Cell a
4.3416
Å
Cell b
6.1160
Å
Cell c
8.6908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4As3Cl
La
4.00 · 50.0%
As
3.00 · 37.5%
Cl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.7267
eV/atom
Corrected total energy
-48.7256
eV
Raw total energy
-48.7256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
2.3748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1150_spg47

Decomposition

La6As5Cl La3As2Cl

Computed at

2025-02-04 11:14:17

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: agm014774595).

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 agm014774595
data_agm014774595
_cell_length_a     4.34157
_cell_length_b     6.11602
_cell_length_c     8.69083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.76892
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.23588 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  La4 La 0.00000 0.00000 0.76412 1.00000
  As1 As 0.00000 0.50000 0.74423 1.00000
  As2 As 0.50000 0.00000 0.00000 1.00000
  As3 As 0.00000 0.50000 0.25577 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
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