KDy3F10
Alexandria ALEXAlex-ID: agm022371015 · Space group: P6_3mc (#186)
Basic Information
Formula
KDy3F10
Alex-ID
agm022371015
Elements
3
Sites
56
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
795.28
ų
Cell a
8.2456
Å
Cell b
8.2456
Å
Cell c
13.5067
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KDy3F10
K
4.00 · 7.1%
Dy
12.00 · 21.4%
F
40.00 · 71.4%
Energy & Stability
Energy above hull
0.0017
eV/atom
Formation energy
-4.3183
eV/atom
Corrected total energy
-358.2980
eV
Raw total energy
-358.2980
eV
Electronic Structure
Indirect band gap
7.0621
eV
Direct band gap
7.0621
eV
DOS at Fermi level
0.0000
Total magnetisation
0.6700
μB
Additional Information
Prototype ID
AB3C10_4_spg186
Decomposition
KDy3F10
Computed at
2024-12-17 16:33:51
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: agm022371015).
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 agm022371015
data_agm022371015
_cell_length_a 8.24556
_cell_length_b 8.24556
_cell_length_c 13.50666
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 795.27845
_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 0.00000 0.00000 0.98315 1.00000
K2 K 0.00000 0.00000 0.48315 1.00000
K3 K 0.66667 0.33333 0.24015 1.00000
K4 K 0.33333 0.66667 0.74015 1.00000
Dy1 Dy 0.50563 0.01126 0.98740 1.00000
Dy2 Dy 0.50563 0.49437 0.98740 1.00000
Dy3 Dy 0.98874 0.49437 0.98740 1.00000
Dy4 Dy 0.49437 0.98874 0.48740 1.00000
Dy5 Dy 0.49437 0.50563 0.48740 1.00000
Dy6 Dy 0.01126 0.50563 0.48740 1.00000
Dy7 Dy 0.82592 0.65184 0.74752 1.00000
Dy8 Dy 0.82592 0.17408 0.74752 1.00000
Dy9 Dy 0.34816 0.17408 0.74752 1.00000
Dy10 Dy 0.17408 0.34816 0.24752 1.00000
Dy11 Dy 0.17408 0.82592 0.24752 1.00000
Dy12 Dy 0.65184 0.82592 0.24752 1.00000
F1 F 0.66667 0.33333 0.03368 1.00000
F2 F 0.33333 0.66667 0.53368 1.00000
F3 F 0.66667 0.33333 0.70322 1.00000
F4 F 0.33333 0.66667 0.20322 1.00000
F5 F 0.51686 0.03372 0.81228 1.00000
F6 F 0.51686 0.48314 0.81228 1.00000
F7 F 0.96628 0.48314 0.81228 1.00000
F8 F 0.48314 0.96628 0.31228 1.00000
F9 F 0.48314 0.51686 0.31228 1.00000
F10 F 0.03372 0.51686 0.31228 1.00000
F11 F 0.81640 0.63280 0.92329 1.00000
F12 F 0.81640 0.18360 0.92329 1.00000
F13 F 0.36720 0.18360 0.92329 1.00000
F14 F 0.18360 0.36720 0.42329 1.00000
F15 F 0.18360 0.81640 0.42329 1.00000
F16 F 0.63280 0.81640 0.42329 1.00000
F17 F 0.89028 0.78057 0.27999 1.00000
F18 F 0.89028 0.10972 0.27999 1.00000
F19 F 0.21943 0.10972 0.27999 1.00000
F20 F 0.10972 0.21943 0.77999 1.00000
F21 F 0.10972 0.89028 0.77999 1.00000
F22 F 0.78057 0.89028 0.77999 1.00000
F23 F 0.77831 0.55662 0.45174 1.00000
F24 F 0.77831 0.22169 0.45174 1.00000
F25 F 0.44338 0.22169 0.45174 1.00000
F26 F 0.22169 0.44338 0.95174 1.00000
F27 F 0.22169 0.77831 0.95174 1.00000
F28 F 0.55662 0.77831 0.95174 1.00000
F29 F 0.66514 0.00483 0.61782 1.00000
F30 F 0.33968 0.33486 0.61782 1.00000
F31 F 0.99517 0.66032 0.61782 1.00000
F32 F 0.33486 0.99517 0.11782 1.00000
F33 F 0.66032 0.66514 0.11782 1.00000
F34 F 0.00483 0.33968 0.11782 1.00000
F35 F 0.33968 0.00483 0.61782 1.00000
F36 F 0.99517 0.33486 0.61782 1.00000
F37 F 0.66514 0.66032 0.61782 1.00000
F38 F 0.66032 0.99517 0.11782 1.00000
F39 F 0.00483 0.66514 0.11782 1.00000
F40 F 0.33486 0.33968 0.11782 1.00000
