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K3Er2SbSe6

Alexandria ALEX

Alex-ID: agm043215033 · Space group: C2/m (#12)

Basic Information

Formula
K3Er2SbSe6
Alex-ID
agm043215033
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.01
ų
Cell a
7.2935
Å
Cell b
7.2935
Å
Cell c
8.0387
Å
α angle
81.31
°
β angle
81.31
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Er2SbSe6
K
3.00 · 25.0%
Er
2.00 · 16.7%
Sb
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.4016
eV/atom
Corrected total energy
-54.3172
eV
Raw total energy
-54.3172
eV

Electronic Structure

Indirect band gap
2.3917
eV
Direct band gap
2.5532
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

KSbSe2 KErSe2

Computed at

2024-10-14 04:26:42.474982

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: agm043215033).

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 agm043215033
data_agm043215033
_cell_length_a     7.29347
_cell_length_b     7.29347
_cell_length_c     8.03870
_cell_angle_alpha  81.30654
_cell_angle_beta   81.30654
_cell_angle_gamma  119.99833
_cell_volume       353.00796
_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 0.83552 0.16448 0.50000 1.00000
  K2 K 0.16448 0.83552 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.66692 0.33308 0.00000 1.00000
  Er2 Er 0.33308 0.66692 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.59473 0.93198 0.20393 1.00000
  Se2 Se 0.73036 0.73036 0.79673 1.00000
  Se3 Se 0.40527 0.06802 0.79607 1.00000
  Se4 Se 0.93198 0.59473 0.20393 1.00000
  Se5 Se 0.26964 0.26964 0.20327 1.00000
  Se6 Se 0.06802 0.40527 0.79607 1.00000
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