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K3Ac2LaSe6

Alexandria ALEX

Alex-ID: agm044774594 · Space group: C2/m (#12)

Basic Information

Formula
K3Ac2LaSe6
Alex-ID
agm044774594
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.53
ų
Cell a
7.8643
Å
Cell b
7.8643
Å
Cell c
8.1364
Å
α angle
80.72
°
β angle
80.72
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ac2LaSe6
K
3.00 · 25.0%
Ac
2.00 · 16.7%
La
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.8155
eV/atom
Corrected total energy
-59.1801
eV
Raw total energy
-59.1801
eV

Electronic Structure

Indirect band gap
2.5166
eV
Direct band gap
2.6159
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

KLaSe2 KAcSe2

Computed at

2024-10-27 01:39:24.079160

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: agm044774594).

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 agm044774594
data_agm044774594
_cell_length_a     7.86432
_cell_length_b     7.86432
_cell_length_c     8.13643
_cell_angle_alpha  80.72455
_cell_angle_beta   80.72455
_cell_angle_gamma  120.00017
_cell_volume       412.53454
_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 0.83301 0.16699 0.50000 1.00000
  K2 K 0.16699 0.83301 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.66664 0.33336 0.00000 1.00000
  Ac2 Ac 0.33336 0.66664 0.00000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.60193 0.92814 0.21569 1.00000
  Se2 Se 0.74574 0.74574 0.78480 1.00000
  Se3 Se 0.39807 0.07186 0.78431 1.00000
  Se4 Se 0.92814 0.60193 0.21569 1.00000
  Se5 Se 0.25426 0.25426 0.21520 1.00000
  Se6 Se 0.07186 0.39807 0.78431 1.00000
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