K2ThH4N5O17
Alexandria ALEXAlex-ID: agm006301973 · Space group: Fdd2 (#43)
Basic Information
Formula
K2ThH4N5O17
Alex-ID
agm006301973
Elements
5
Sites
58
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
758.41
ų
Cell a
12.3868
Å
Cell b
12.1409
Å
Cell c
8.4265
Å
α angle
71.48
°
β angle
68.34
°
γ angle
40.17
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2ThH4N5O17
K
4.00 · 6.9%
Th
2.00 · 3.4%
H
8.00 · 13.8%
N
10.00 · 17.2%
O
34.00 · 58.6%
Energy & Stability
Energy above hull
0.0707
eV/atom
Formation energy
-1.4983
eV/atom
Corrected total energy
-380.1767
eV
Raw total energy
-356.2988
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
13.0643
Total magnetisation
2.1960
μB
Additional Information
Prototype ID
AB2C4D5E17_0_spg43
Decomposition
K2Th(NO3)6 N2O KNO3 H2O ThO2
Computed at
2025-01-01 16:05:20
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: agm006301973).
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 agm006301973
data_agm006301973
_cell_length_a 12.38675
_cell_length_b 12.14095
_cell_length_c 8.42646
_cell_angle_alpha 71.48454
_cell_angle_beta 68.34476
_cell_angle_gamma 40.17070
_cell_volume 758.41362
_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 0.05793 0.64384 0.97170 1.00000
K2 K 0.97170 0.32653 0.05793 1.00000
K3 K 0.92347 0.27830 0.60616 1.00000
K4 K 0.60616 0.19207 0.92347 1.00000
Th1 Th 0.49546 0.00454 0.49546 1.00000
Th2 Th 0.24546 0.75454 0.24546 1.00000
H1 H 0.72476 0.06975 0.36149 1.00000
H2 H 0.36149 0.84400 0.72476 1.00000
H3 H 0.40600 0.88851 0.18025 1.00000
H4 H 0.18025 0.52524 0.40600 1.00000
H5 H 0.53481 0.24989 0.38608 1.00000
H6 H 0.38608 0.82922 0.53481 1.00000
H7 H 0.42078 0.86392 0.00011 1.00000
H8 H 0.00011 0.71519 0.42078 1.00000
N1 N 0.19317 0.32497 0.68914 1.00000
N2 N 0.68914 0.79272 0.19317 1.00000
N3 N 0.45728 0.56086 0.92503 1.00000
N4 N 0.92503 0.05683 0.45728 1.00000
N5 N 0.72097 0.92679 0.68587 1.00000
N6 N 0.68587 0.66636 0.72097 1.00000
N7 N 0.58364 0.56413 0.32321 1.00000
N8 N 0.32321 0.52903 0.58364 1.00000
N9 N 0.25004 0.24996 0.25004 1.00000
N10 N 0.00004 0.99996 0.00004 1.00000
O1 O 0.27983 0.32052 0.53886 1.00000
O2 O 0.53886 0.86079 0.27983 1.00000
O3 O 0.38921 0.71114 0.92948 1.00000
O4 O 0.92948 0.97017 0.38921 1.00000
O5 O 0.23613 0.18406 0.73963 1.00000
O6 O 0.73963 0.84018 0.23613 1.00000
O7 O 0.40982 0.51037 0.06594 1.00000
O8 O 0.06594 0.01387 0.40982 1.00000
O9 O 0.07611 0.45394 0.77386 1.00000
O10 O 0.77386 0.69609 0.07611 1.00000
O11 O 0.55391 0.47614 0.79606 1.00000
O12 O 0.79606 0.17389 0.55391 1.00000
O13 O 0.55792 0.05542 0.72016 1.00000
O14 O 0.72016 0.66650 0.55792 1.00000
O15 O 0.58350 0.52984 0.19458 1.00000
O16 O 0.19458 0.69208 0.58350 1.00000
O17 O 0.78392 0.83713 0.56322 1.00000
O18 O 0.56322 0.81573 0.78392 1.00000
O19 O 0.43427 0.68678 0.41287 1.00000
O20 O 0.41287 0.46608 0.43427 1.00000
O21 O 0.81310 0.88883 0.76606 1.00000
O22 O 0.76606 0.53201 0.81310 1.00000
O23 O 0.71799 0.48394 0.36117 1.00000
O24 O 0.36117 0.43690 0.71799 1.00000
O25 O 0.22005 0.18727 0.39256 1.00000
O26 O 0.39256 0.20012 0.22005 1.00000
O27 O 0.04988 0.85744 0.06273 1.00000
O28 O 0.06273 0.02995 0.04988 1.00000
O29 O 0.14918 0.35082 0.14918 1.00000
O30 O 0.89918 0.10082 0.89918 1.00000
O31 O 0.61085 0.13521 0.34889 1.00000
O32 O 0.34889 0.90506 0.61085 1.00000
O33 O 0.34494 0.90111 0.11479 1.00000
O34 O 0.11479 0.63915 0.34494 1.00000
