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K3Ac(LaS3)2

Alexandria ALEX

Alex-ID: agm034356466 · Space group: C2/m (#12)

Basic Information

Formula
K3Ac(LaS3)2
Alex-ID
agm034356466
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.86
ų
Cell a
9.9267
Å
Cell b
9.9267
Å
Cell c
8.9258
Å
α angle
74.93
°
β angle
105.07
°
γ angle
154.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ac(LaS3)2
K
3.00 · 25.0%
Ac
1.00 · 8.3%
La
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-2.2405
eV/atom
Corrected total energy
-68.9204
eV
Raw total energy
-64.9396
eV

Electronic Structure

Indirect band gap
2.7552
eV
Direct band gap
2.8476
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

KAcS2 KLaS2

Computed at

2025-02-03 07:18:40

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: agm034356466).

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 agm034356466
data_agm034356466
_cell_length_a     9.92665
_cell_length_b     9.92665
_cell_length_c     8.92583
_cell_angle_alpha  74.92738
_cell_angle_beta   105.07262
_cell_angle_gamma  154.73182
_cell_volume       361.85845
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.83303 0.16697 0.16759 1.00000
  K3 K 0.16697 0.83303 0.83241 1.00000
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  La1 La 0.83220 0.16780 0.66441 1.00000
  La2 La 0.16780 0.83220 0.33559 1.00000
  S1 S 0.33971 0.66029 0.88885 1.00000
  S2 S 0.67660 0.32340 0.55888 1.00000
  S3 S 0.66029 0.33971 0.11115 1.00000
  S4 S 0.01086 0.98914 0.23515 1.00000
  S5 S 0.98914 0.01086 0.76485 1.00000
  S6 S 0.32340 0.67660 0.44112 1.00000
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