K2PrH4N5O17
Alexandria ALEXAlex-ID: agm003280415 · Space group: Fdd2 (#43)
Basic Information
Formula
K2PrH4N5O17
Alex-ID
agm003280415
Elements
5
Sites
58
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
771.93
ų
Cell a
8.4586
Å
Cell b
8.4586
Å
Cell c
12.2484
Å
α angle
108.47
°
β angle
108.47
°
γ angle
94.73
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2PrH4N5O17
K
4.00 · 6.9%
Pr
2.00 · 3.4%
H
8.00 · 13.8%
N
10.00 · 17.2%
O
34.00 · 58.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.5071
eV/atom
Corrected total energy
-375.4118
eV
Raw total energy
-351.5339
eV
Electronic Structure
Indirect band gap
3.5091
eV
Direct band gap
3.5091
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0004
μB
Additional Information
Prototype ID
AB2C4D5E17_0_spg43
Decomposition
K2PrH4N5O17
Computed at
2022-05-04 21:31:47.366856
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: agm003280415).
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 agm003280415
data_agm003280415
_cell_length_a 8.45858
_cell_length_b 8.45858
_cell_length_c 12.24836
_cell_angle_alpha 108.46970
_cell_angle_beta 108.46970
_cell_angle_gamma 94.73300
_cell_volume 771.92602
_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 0.94300 0.97389 0.29659 1.00000
K2 K 0.02611 0.05700 0.70341 1.00000
K3 K 0.07270 0.60358 0.79659 1.00000
K4 K 0.39642 0.92730 0.20341 1.00000
Pr1 Pr 0.50198 0.49802 0.50000 1.00000
Pr2 Pr 0.75198 0.24802 0.00000 1.00000
H1 H 0.27900 0.36345 0.20666 1.00000
H2 H 0.63655 0.72100 0.79334 1.00000
H3 H 0.59321 0.17766 0.70666 1.00000
H4 H 0.82234 0.40679 0.29334 1.00000
H5 H 0.46749 0.38959 0.21808 1.00000
H6 H 0.61041 0.53251 0.78192 1.00000
H7 H 0.57849 0.00059 0.71808 1.00000
H8 H 0.99941 0.42151 0.28192 1.00000
N1 N 0.81167 0.68846 0.48257 1.00000
N2 N 0.31154 0.18833 0.51743 1.00000
N3 N 0.54412 0.92090 0.98257 1.00000
N4 N 0.07910 0.45588 0.01743 1.00000
N5 N 0.27838 0.69156 0.35184 1.00000
N6 N 0.30844 0.72162 0.64816 1.00000
N7 N 0.41028 0.32346 0.85184 1.00000
N8 N 0.67654 0.58972 0.14816 1.00000
N9 N 0.75278 0.24722 0.50000 1.00000
N10 N 0.00278 0.99722 0.00000 1.00000
O1 O 0.72797 0.54096 0.40276 1.00000
O2 O 0.45904 0.27203 0.59724 1.00000
O3 O 0.61180 0.92479 0.90276 1.00000
O4 O 0.07521 0.38820 0.09724 1.00000
O5 O 0.77068 0.74370 0.57830 1.00000
O6 O 0.25630 0.22932 0.42170 1.00000
O7 O 0.58460 0.05762 0.07830 1.00000
O8 O 0.94238 0.41540 0.92170 1.00000
O9 O 0.92516 0.77206 0.46802 1.00000
O10 O 0.22794 0.07484 0.53198 1.00000
O11 O 0.44596 0.79285 0.96802 1.00000
O12 O 0.20715 0.55404 0.03198 1.00000
O13 O 0.43965 0.72805 0.38705 1.00000
O14 O 0.27195 0.56035 0.61295 1.00000
O15 O 0.40900 0.19740 0.88705 1.00000
O16 O 0.80260 0.59100 0.11295 1.00000
O17 O 0.21394 0.57086 0.37701 1.00000
O18 O 0.42914 0.78606 0.62299 1.00000
O19 O 0.55616 0.41307 0.87701 1.00000
O20 O 0.58693 0.44384 0.12299 1.00000
O21 O 0.18658 0.76890 0.29442 1.00000
O22 O 0.23110 0.81342 0.70558 1.00000
O23 O 0.27552 0.35784 0.79442 1.00000
O24 O 0.64216 0.72448 0.20558 1.00000
O25 O 0.78656 0.38824 0.59007 1.00000
O26 O 0.61176 0.21344 0.40993 1.00000
O27 O 0.95183 0.05351 0.09007 1.00000
O28 O 0.94649 0.04817 0.90993 1.00000
O29 O 0.85314 0.14686 0.50000 1.00000
O30 O 0.10314 0.89686 0.00000 1.00000
O31 O 0.39131 0.34917 0.25454 1.00000
O32 O 0.65083 0.60869 0.74546 1.00000
O33 O 0.65536 0.11323 0.75454 1.00000
O34 O 0.88677 0.34464 0.24546 1.00000
