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K3La(AsS4)2

Alexandria ALEX

Alex-ID: agm011645003 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K3La(AsS4)2
Alex-ID
agm011645003
Elements
4
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
842.75
ų
Cell a
11.1110
Å
Cell b
11.1110
Å
Cell c
9.1584
Å
α angle
77.17
°
β angle
77.17
°
γ angle
122.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3La(AsS4)2
K
6.00 · 21.4%
La
2.00 · 7.1%
As
4.00 · 14.3%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3214
eV/atom
Corrected total energy
-138.1050
eV
Raw total energy
-127.4897
eV

Electronic Structure

Indirect band gap
1.7213
eV
Direct band gap
1.8413
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_80_spg15

Decomposition

K3La(AsS4)2

Computed at

2024-10-26 06:22:23.546643

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: agm011645003).

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 agm011645003
data_agm011645003
_cell_length_a     11.11101
_cell_length_b     11.11101
_cell_length_c     9.15835
_cell_angle_alpha  77.16683
_cell_angle_beta   77.16683
_cell_angle_gamma  122.73376
_cell_volume       842.75060
_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
  K1 K 0.00325 0.99675 0.25000 1.00000
  K2 K 0.99675 0.00325 0.75000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  K5 K 0.74709 0.25291 0.75000 1.00000
  K6 K 0.25291 0.74709 0.25000 1.00000
  La1 La 0.75728 0.24272 0.25000 1.00000
  La2 La 0.24272 0.75728 0.75000 1.00000
  As1 As 0.34174 0.09424 0.39524 1.00000
  As2 As 0.90576 0.65826 0.10476 1.00000
  As3 As 0.65826 0.90576 0.60476 1.00000
  As4 As 0.09424 0.34174 0.89524 1.00000
  S1 S 0.26963 0.24022 0.37009 1.00000
  S2 S 0.75978 0.73037 0.12991 1.00000
  S3 S 0.73037 0.75978 0.62991 1.00000
  S4 S 0.24022 0.26963 0.87009 1.00000
  S5 S 0.86992 0.15404 0.48141 1.00000
  S6 S 0.84596 0.13008 0.01859 1.00000
  S7 S 0.13008 0.84596 0.51859 1.00000
  S8 S 0.15404 0.86992 0.98141 1.00000
  S9 S 0.53011 0.87137 0.44603 1.00000
  S10 S 0.12863 0.46989 0.05397 1.00000
  S11 S 0.46989 0.12863 0.55397 1.00000
  S12 S 0.87137 0.53011 0.94603 1.00000
  S13 S 0.86446 0.51002 0.34364 1.00000
  S14 S 0.48998 0.13554 0.15636 1.00000
  S15 S 0.13554 0.48998 0.65636 1.00000
  S16 S 0.51002 0.86446 0.84364 1.00000
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