K3ZrH2S(OF)5
Alexandria ALEXAlex-ID: agm005233980 · Space group: P2_1/c (#14)
Basic Information
Formula
K3ZrH2S(OF)5
Alex-ID
agm005233980
Elements
6
Sites
68
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,039.27
ų
Cell a
16.8204
Å
Cell b
6.8604
Å
Cell c
11.2814
Å
α angle
52.97
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3ZrH2S(OF)5
K
12.00 · 17.6%
Zr
4.00 · 5.9%
H
8.00 · 11.8%
S
4.00 · 5.9%
O
20.00 · 29.4%
F
20.00 · 29.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.8084
eV/atom
Corrected total energy
-408.3950
eV
Raw total energy
-391.6954
eV
Electronic Structure
Indirect band gap
5.1003
eV
Direct band gap
5.1003
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4848
μB
Additional Information
Prototype ID
ABC2D3E5F5_0_spg14
Decomposition
K3ZrH2S(OF)5
Computed at
2023-04-29 14:19:06.752432
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: agm005233980).
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 agm005233980
data_agm005233980
_cell_length_a 16.82037
_cell_length_b 6.86036
_cell_length_c 11.28145
_cell_angle_alpha 52.97070
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1039.27092
_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 0.16264 0.71120 0.67968 1.00000
K2 K 0.33736 0.71120 0.17968 1.00000
K3 K 0.83736 0.28880 0.32032 1.00000
K4 K 0.66264 0.28880 0.82032 1.00000
K5 K 0.38502 0.41651 0.95230 1.00000
K6 K 0.11498 0.41651 0.45230 1.00000
K7 K 0.61498 0.58349 0.04770 1.00000
K8 K 0.88502 0.58349 0.54770 1.00000
K9 K 0.38261 0.93861 0.46630 1.00000
K10 K 0.11739 0.93861 0.96630 1.00000
K11 K 0.61739 0.06139 0.53370 1.00000
K12 K 0.88261 0.06139 0.03370 1.00000
Zr1 Zr 0.69327 0.77062 0.30362 1.00000
Zr2 Zr 0.80673 0.77062 0.80362 1.00000
Zr3 Zr 0.30673 0.22938 0.69638 1.00000
Zr4 Zr 0.19327 0.22938 0.19638 1.00000
H1 H 0.98953 0.51769 0.81132 1.00000
H2 H 0.51047 0.51769 0.31132 1.00000
H3 H 0.01047 0.48231 0.18868 1.00000
H4 H 0.48953 0.48231 0.68868 1.00000
H5 H 0.05457 0.40562 0.93366 1.00000
H6 H 0.44543 0.40562 0.43366 1.00000
H7 H 0.94543 0.59438 0.06634 1.00000
H8 H 0.55457 0.59438 0.56634 1.00000
S1 S 0.03892 0.97991 0.32427 1.00000
S2 S 0.46108 0.97991 0.82427 1.00000
S3 S 0.96108 0.02009 0.67573 1.00000
S4 S 0.53892 0.02009 0.17573 1.00000
O1 O 0.92290 0.80763 0.68562 1.00000
O2 O 0.57710 0.80763 0.18562 1.00000
O3 O 0.07710 0.19237 0.31438 1.00000
O4 O 0.42290 0.19237 0.81438 1.00000
O5 O 0.59327 0.03682 0.27697 1.00000
O6 O 0.90673 0.03682 0.77697 1.00000
O7 O 0.40673 0.96318 0.72303 1.00000
O8 O 0.09327 0.96318 0.22303 1.00000
O9 O 0.54315 0.24628 0.02294 1.00000
O10 O 0.95685 0.24628 0.52294 1.00000
O11 O 0.45685 0.75372 0.97706 1.00000
O12 O 0.04315 0.75372 0.47706 1.00000
O13 O 0.95689 0.04024 0.26962 1.00000
O14 O 0.54311 0.04024 0.76962 1.00000
O15 O 0.04311 0.95976 0.73038 1.00000
O16 O 0.45689 0.95976 0.23038 1.00000
O17 O 0.52128 0.63112 0.62256 1.00000
O18 O 0.97872 0.63112 0.12256 1.00000
O19 O 0.47872 0.36888 0.37744 1.00000
O20 O 0.02128 0.36888 0.87744 1.00000
F1 F 0.80974 0.48757 0.78479 1.00000
F2 F 0.69026 0.48757 0.28479 1.00000
F3 F 0.19026 0.51243 0.21521 1.00000
F4 F 0.30974 0.51243 0.71521 1.00000
F5 F 0.68839 0.68490 0.81131 1.00000
F6 F 0.81161 0.68490 0.31131 1.00000
F7 F 0.31161 0.31510 0.18869 1.00000
F8 F 0.18839 0.31510 0.68869 1.00000
F9 F 0.74053 0.89130 0.41686 1.00000
F10 F 0.75947 0.89130 0.91686 1.00000
F11 F 0.25947 0.10870 0.58314 1.00000
F12 F 0.24053 0.10870 0.08314 1.00000
F13 F 0.13889 0.48403 0.99446 1.00000
F14 F 0.36111 0.48403 0.49446 1.00000
F15 F 0.86111 0.51597 0.00554 1.00000
F16 F 0.63889 0.51597 0.50554 1.00000
F17 F 0.22306 0.92138 0.39985 1.00000
F18 F 0.27694 0.92138 0.89985 1.00000
F19 F 0.77694 0.07862 0.60015 1.00000
F20 F 0.72306 0.07862 0.10015 1.00000
