K3DyC2(O3F)2
Alexandria ALEXAlex-ID: agm010733004 · Space group: P2_1/c (#14)
Basic Information
Formula
K3DyC2(O3F)2
Alex-ID
agm010733004
Elements
5
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
893.28
ų
Cell a
15.9247
Å
Cell b
7.9277
Å
Cell c
8.3382
Å
α angle
58.06
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3DyC2(O3F)2
K
12.00 · 21.4%
Dy
4.00 · 7.1%
C
8.00 · 14.3%
O
24.00 · 42.9%
F
8.00 · 14.3%
Energy & Stability
Energy above hull
0.0026
eV/atom
Formation energy
-2.7052
eV/atom
Corrected total energy
-387.2846
eV
Raw total energy
-370.4296
eV
Electronic Structure
Indirect band gap
4.5437
eV
Direct band gap
4.5468
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0010
μB
Additional Information
Prototype ID
AB2C2D3E6_4_spg14
Decomposition
K5Dy(CO3)4 K2DyF5 K4Dy2C3O9F4
Computed at
2024-07-20 21:43:44.722782
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: agm010733004).
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 agm010733004
data_agm010733004
_cell_length_a 15.92468
_cell_length_b 7.92774
_cell_length_c 8.33816
_cell_angle_alpha 58.05821
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 893.27684
_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 0.50000 0.50000 0.50000 1.00000
K2 K 0.00000 0.50000 0.00000 1.00000
K3 K 0.00345 0.25231 0.74952 1.00000
K4 K 0.49655 0.25231 0.24952 1.00000
K5 K 0.99655 0.74769 0.25048 1.00000
K6 K 0.50345 0.74769 0.75048 1.00000
K7 K 0.50000 0.00000 0.00000 1.00000
K8 K 0.00000 0.00000 0.50000 1.00000
K9 K 0.20542 0.62979 0.61407 1.00000
K10 K 0.29458 0.62979 0.11407 1.00000
K11 K 0.79458 0.37021 0.38593 1.00000
K12 K 0.70542 0.37021 0.88593 1.00000
Dy1 Dy 0.20741 0.13874 0.11777 1.00000
Dy2 Dy 0.29259 0.13874 0.61777 1.00000
Dy3 Dy 0.79259 0.86126 0.88223 1.00000
Dy4 Dy 0.70741 0.86126 0.38223 1.00000
C1 C 0.86553 0.63999 0.63828 1.00000
C2 C 0.63447 0.63999 0.13828 1.00000
C3 C 0.13447 0.36001 0.36172 1.00000
C4 C 0.36553 0.36001 0.86172 1.00000
C5 C 0.14843 0.93029 0.84494 1.00000
C6 C 0.35157 0.93029 0.34494 1.00000
C7 C 0.85157 0.06971 0.15506 1.00000
C8 C 0.64843 0.06971 0.65506 1.00000
O1 O 0.07519 0.87119 0.91236 1.00000
O2 O 0.42481 0.87119 0.41236 1.00000
O3 O 0.92481 0.12881 0.08764 1.00000
O4 O 0.57519 0.12881 0.58764 1.00000
O5 O 0.29877 0.00994 0.40997 1.00000
O6 O 0.20123 0.00994 0.90997 1.00000
O7 O 0.70123 0.99006 0.59003 1.00000
O8 O 0.79877 0.99006 0.09003 1.00000
O9 O 0.18900 0.38139 0.46757 1.00000
O10 O 0.31100 0.38139 0.96757 1.00000
O11 O 0.81100 0.61861 0.53243 1.00000
O12 O 0.68900 0.61861 0.03243 1.00000
O13 O 0.16288 0.32795 0.23326 1.00000
O14 O 0.33712 0.32795 0.73326 1.00000
O15 O 0.83712 0.67205 0.76674 1.00000
O16 O 0.66288 0.67205 0.26674 1.00000
O17 O 0.94486 0.62706 0.61854 1.00000
O18 O 0.55514 0.62706 0.11854 1.00000
O19 O 0.05514 0.37294 0.38146 1.00000
O20 O 0.44486 0.37294 0.88146 1.00000
O21 O 0.17713 0.91931 0.70311 1.00000
O22 O 0.32287 0.91931 0.20311 1.00000
O23 O 0.82287 0.08069 0.29689 1.00000
O24 O 0.67713 0.08069 0.79689 1.00000
F1 F 0.12063 0.91282 0.31480 1.00000
F2 F 0.37937 0.91282 0.81480 1.00000
F3 F 0.87937 0.08718 0.68520 1.00000
F4 F 0.62063 0.08718 0.18520 1.00000
F5 F 0.12150 0.34670 0.89610 1.00000
F6 F 0.37850 0.34670 0.39610 1.00000
F7 F 0.87850 0.65330 0.10390 1.00000
F8 F 0.62150 0.65330 0.60390 1.00000
