K2AuSe10
Alexandria ALEXAlex-ID: agm018435804 · Space group: Fdd2 (#43)
Basic Information
Formula
K2AuSe10
Alex-ID
agm018435804
Elements
3
Sites
52
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
1,758.42
ų
Cell a
12.2365
Å
Cell b
13.5667
Å
Cell c
13.3531
Å
α angle
78.10
°
β angle
62.73
°
γ angle
63.18
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2AuSe10
K
8.00 · 15.4%
Au
4.00 · 7.7%
Se
40.00 · 76.9%
Energy & Stability
Energy above hull
0.0114
eV/atom
Formation energy
-0.3366
eV/atom
Corrected total energy
-179.0567
eV
Raw total energy
-179.0567
eV
Electronic Structure
Indirect band gap
0.8006
eV
Direct band gap
0.9069
eV
DOS at Fermi level
-0.4721
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C10_14_spg122
Decomposition
K3AuSe13 AuSe Se
Computed at
2025-01-30 10:33:59
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: agm018435804).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm018435804
data_agm018435804
_cell_length_a 12.23650
_cell_length_b 13.56675
_cell_length_c 13.35313
_cell_angle_alpha 78.09697
_cell_angle_beta 62.72547
_cell_angle_gamma 63.18489
_cell_volume 1758.41910
_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 0.12745 0.49749 0.28239 1.00000
K2 K 0.78544 0.80555 0.05484 1.00000
K3 K 0.15990 0.99710 0.21768 1.00000
K4 K 0.64565 0.19457 0.94511 1.00000
K5 K 0.37477 0.00273 0.78236 1.00000
K6 K 0.34100 0.69447 0.55489 1.00000
K7 K 0.90719 0.50259 0.71762 1.00000
K8 K 0.59017 0.30549 0.44526 1.00000
Au1 Au 0.46694 0.00008 0.99999 1.00000
Au2 Au 0.01235 0.99999 0.00000 1.00000
Au3 Au 0.21684 0.50006 0.50003 1.00000
Au4 Au 0.76237 0.50002 0.49993 1.00000
Se1 Se 0.63863 0.80973 0.55985 1.00000
Se2 Se 0.00140 0.15030 0.85179 1.00000
Se3 Se 0.48708 0.88858 0.44980 1.00000
Se4 Se 0.24828 0.31099 0.75734 1.00000
Se5 Se 0.68653 0.38873 0.05029 1.00000
Se6 Se 0.95064 0.79464 0.75895 1.00000
Se7 Se 0.88518 0.96970 0.43099 1.00000
Se8 Se 0.28603 0.03031 0.56902 1.00000
Se9 Se 0.13232 0.94469 0.68327 1.00000
Se10 Se 0.87492 0.14277 0.15488 1.00000
Se11 Se 0.12580 0.61132 0.94965 1.00000
Se12 Se 0.00351 0.84967 0.14826 1.00000
Se13 Se 0.56551 0.44456 0.81666 1.00000
Se14 Se 0.14610 0.68983 0.42785 1.00000
Se15 Se 0.94822 0.30975 0.94045 1.00000
Se16 Se 0.32378 0.18986 0.07230 1.00000
Se17 Se 0.77985 0.64288 0.34527 1.00000
Se18 Se 0.44826 0.89611 0.25742 1.00000
Se19 Se 0.19856 0.69025 0.05959 1.00000
Se20 Se 0.75586 0.81106 0.74259 1.00000
Se21 Se 0.76008 0.05532 0.31675 1.00000
Se22 Se 0.17269 0.85719 0.84515 1.00000
Se23 Se 0.30940 0.18891 0.25746 1.00000
Se24 Se 0.82532 0.11140 0.55019 1.00000
Se25 Se 0.60312 0.65030 0.64836 1.00000
Se26 Se 0.26363 0.31026 0.57213 1.00000
Se27 Se 0.60176 0.10384 0.74261 1.00000
Se28 Se 0.45553 0.39608 0.24282 1.00000
Se29 Se 0.90173 0.34973 0.35154 1.00000
Se30 Se 0.49526 0.70530 0.25901 1.00000
Se31 Se 0.60479 0.53026 0.93104 1.00000
Se32 Se 0.00806 0.19030 0.44010 1.00000
Se33 Se 0.50420 0.20528 0.24097 1.00000
Se34 Se 0.09454 0.60383 0.75721 1.00000
Se35 Se 0.58596 0.81026 0.92778 1.00000
Se36 Se 0.76786 0.35714 0.65463 1.00000
Se37 Se 0.06640 0.46976 0.06885 1.00000
Se38 Se 0.31694 0.68885 0.24266 1.00000
Se39 Se 0.45927 0.29462 0.74122 1.00000
Se40 Se 0.82698 0.55552 0.18320 1.00000
