K9AlSe7
Alexandria ALEXAlex-ID: agm008298978 · Space group: P2_1/c (#14)
Basic Information
Formula
K9AlSe7
Alex-ID
agm008298978
Elements
3
Sites
68
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,244.33
ų
Cell a
11.2582
Å
Cell b
8.2398
Å
Cell c
24.8093
Å
α angle
90.00
°
β angle
102.79
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K9AlSe7
K
36.00 · 52.9%
Al
4.00 · 5.9%
Se
28.00 · 41.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.1118
eV/atom
Corrected total energy
-227.9986
eV
Raw total energy
-227.9986
eV
Electronic Structure
Indirect band gap
1.9412
eV
Direct band gap
1.9415
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB7C9_0_spg14
Decomposition
K9AlSe7
Computed at
2025-01-13 07:34:03
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: agm008298978).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008298978
data_agm008298978
_cell_length_a 11.25824
_cell_length_b 8.23980
_cell_length_c 24.80935
_cell_angle_alpha 90.00000
_cell_angle_beta 102.79249
_cell_angle_gamma 90.00000
_cell_volume 2244.33048
_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 0.78925 0.43405 0.79660 1.00000
K2 K 0.78925 0.06595 0.29660 1.00000
K3 K 0.65887 0.04036 0.56320 1.00000
K4 K 0.38725 0.64412 0.55026 1.00000
K5 K 0.65887 0.45964 0.06320 1.00000
K6 K 0.14834 0.08213 0.54537 1.00000
K7 K 0.24069 0.06229 0.28465 1.00000
K8 K 0.26391 0.44197 0.41255 1.00000
K9 K 0.21075 0.93405 0.70340 1.00000
K10 K 0.14834 0.41787 0.04537 1.00000
K11 K 0.38725 0.85588 0.05026 1.00000
K12 K 0.92086 0.44117 0.42062 1.00000
K13 K 0.48891 0.59653 0.72681 1.00000
K14 K 0.85166 0.58213 0.95463 1.00000
K15 K 0.07914 0.94117 0.07938 1.00000
K16 K 0.95670 0.26453 0.66709 1.00000
K17 K 0.51109 0.09653 0.77319 1.00000
K18 K 0.34113 0.95964 0.43680 1.00000
K19 K 0.24069 0.43771 0.78465 1.00000
K20 K 0.73609 0.55803 0.58745 1.00000
K21 K 0.21075 0.56595 0.20340 1.00000
K22 K 0.95670 0.23547 0.16709 1.00000
K23 K 0.04330 0.76453 0.83291 1.00000
K24 K 0.61275 0.35588 0.44974 1.00000
K25 K 0.85166 0.91787 0.45463 1.00000
K26 K 0.48891 0.90347 0.22681 1.00000
K27 K 0.34113 0.54036 0.93680 1.00000
K28 K 0.04330 0.73547 0.33291 1.00000
K29 K 0.75931 0.93771 0.71535 1.00000
K30 K 0.61275 0.14412 0.94974 1.00000
K31 K 0.51109 0.40347 0.27319 1.00000
K32 K 0.75931 0.56229 0.21535 1.00000
K33 K 0.92086 0.05883 0.92062 1.00000
K34 K 0.26391 0.05803 0.91255 1.00000
K35 K 0.07914 0.55883 0.57938 1.00000
K36 K 0.73609 0.94197 0.08745 1.00000
Al1 Al 0.55454 0.79526 0.37195 1.00000
Al2 Al 0.55454 0.70474 0.87195 1.00000
Al3 Al 0.44546 0.20474 0.62805 1.00000
Al4 Al 0.44546 0.29526 0.12805 1.00000
Se1 Se 0.93617 0.87927 0.62357 1.00000
Se2 Se 0.93617 0.62073 0.12357 1.00000
Se3 Se 0.12215 0.73607 0.46791 1.00000
Se4 Se 0.06383 0.12073 0.37643 1.00000
Se5 Se 0.45756 0.91262 0.64546 1.00000
Se6 Se 0.27984 0.31434 0.66526 1.00000
Se7 Se 0.64350 0.31026 0.67527 1.00000
Se8 Se 0.58987 0.75943 0.97075 1.00000
Se9 Se 0.72016 0.81434 0.83474 1.00000
Se10 Se 0.02757 0.16678 0.80412 1.00000
Se11 Se 0.54244 0.41262 0.85454 1.00000
Se12 Se 0.35650 0.81026 0.82473 1.00000
Se13 Se 0.45756 0.58738 0.14546 1.00000
Se14 Se 0.41013 0.25943 0.52925 1.00000
Se15 Se 0.87785 0.26393 0.53209 1.00000
Se16 Se 0.35650 0.68974 0.32473 1.00000
Se17 Se 0.58987 0.74057 0.47075 1.00000
Se18 Se 0.72016 0.68566 0.33474 1.00000
Se19 Se 0.97243 0.83322 0.19588 1.00000
Se20 Se 0.41013 0.24057 0.02925 1.00000
Se21 Se 0.06383 0.37927 0.87643 1.00000
Se22 Se 0.87785 0.23607 0.03209 1.00000
Se23 Se 0.12215 0.76393 0.96791 1.00000
Se24 Se 0.02757 0.33322 0.30412 1.00000
Se25 Se 0.64350 0.18974 0.17527 1.00000
Se26 Se 0.97243 0.66678 0.69588 1.00000
Se27 Se 0.54244 0.08738 0.35454 1.00000
Se28 Se 0.27984 0.18566 0.16526 1.00000
