K2HoC2O6F
Alexandria ALEXAlex-ID: agm011126282 · Space group: C2/c (#15)
Basic Information
Formula
K2HoC2O6F
Alex-ID
agm011126282
Elements
5
Sites
48
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
727.93
ų
Cell a
9.9102
Å
Cell b
9.9102
Å
Cell c
12.2040
Å
α angle
87.43
°
β angle
87.43
°
γ angle
37.45
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2HoC2O6F
K
8.00 · 16.7%
Ho
4.00 · 8.3%
C
8.00 · 16.7%
O
24.00 · 50.0%
F
4.00 · 8.3%
Energy & Stability
Energy above hull
0.0034
eV/atom
Formation energy
-2.6521
eV/atom
Corrected total energy
-352.9028
eV
Raw total energy
-336.0478
eV
Electronic Structure
Indirect band gap
4.7235
eV
Direct band gap
4.7235
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D2E6_3_spg15
Decomposition
K5Ho(CO3)4 K4Ho2C3O9F4 KHo(CO3)2
Computed at
2024-08-25 00:06:13.471350
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: agm011126282).
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 agm011126282
data_agm011126282
_cell_length_a 9.91024
_cell_length_b 9.91024
_cell_length_c 12.20400
_cell_angle_alpha 87.42906
_cell_angle_beta 87.42906
_cell_angle_gamma 37.44512
_cell_volume 727.92680
_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 0.67429 0.54067 0.62595 1.00000
K2 K 0.45933 0.32571 0.87405 1.00000
K3 K 0.32571 0.45933 0.37405 1.00000
K4 K 0.54067 0.67429 0.12595 1.00000
K5 K 0.32376 0.16420 0.64068 1.00000
K6 K 0.83580 0.67624 0.85932 1.00000
K7 K 0.67624 0.83580 0.35932 1.00000
K8 K 0.16420 0.32376 0.14068 1.00000
Ho1 Ho 0.20053 0.90769 0.87392 1.00000
Ho2 Ho 0.09231 0.79947 0.62608 1.00000
Ho3 Ho 0.79947 0.09231 0.12608 1.00000
Ho4 Ho 0.90769 0.20053 0.37392 1.00000
C1 C 0.75539 0.35031 0.88545 1.00000
C2 C 0.64969 0.24461 0.61455 1.00000
C3 C 0.24461 0.64969 0.11455 1.00000
C4 C 0.35031 0.75539 0.38545 1.00000
C5 C 0.29185 0.09826 0.91330 1.00000
C6 C 0.90174 0.70815 0.58670 1.00000
C7 C 0.70815 0.90174 0.08670 1.00000
C8 C 0.09826 0.29185 0.41330 1.00000
O1 O 0.55590 0.55282 0.89449 1.00000
O2 O 0.44718 0.44410 0.60551 1.00000
O3 O 0.44410 0.44718 0.10551 1.00000
O4 O 0.55282 0.55590 0.39449 1.00000
O5 O 0.89564 0.28921 0.81330 1.00000
O6 O 0.71079 0.10436 0.68670 1.00000
O7 O 0.10436 0.71079 0.18670 1.00000
O8 O 0.28921 0.89564 0.31330 1.00000
O9 O 0.17332 0.80810 0.05180 1.00000
O10 O 0.19190 0.82668 0.44820 1.00000
O11 O 0.82668 0.19190 0.94820 1.00000
O12 O 0.80810 0.17332 0.55180 1.00000
O13 O 0.38214 0.97069 0.82757 1.00000
O14 O 0.02931 0.61786 0.67243 1.00000
O15 O 0.61786 0.02931 0.17243 1.00000
O16 O 0.97069 0.38214 0.32757 1.00000
O17 O 0.22902 0.06371 0.99404 1.00000
O18 O 0.93629 0.77098 0.50596 1.00000
O19 O 0.77098 0.93629 0.00596 1.00000
O20 O 0.06371 0.22902 0.49404 1.00000
O21 O 0.26144 0.24979 0.91639 1.00000
O22 O 0.75021 0.73856 0.58361 1.00000
O23 O 0.73856 0.75021 0.08361 1.00000
O24 O 0.24979 0.26144 0.41639 1.00000
F1 F 0.24638 0.86636 0.68901 1.00000
F2 F 0.13364 0.75362 0.81099 1.00000
F3 F 0.75362 0.13364 0.31099 1.00000
F4 F 0.86636 0.24638 0.18901 1.00000
