Cs2PrH4N5O17
Alexandria ALEXAlex-ID: agm006302252 · Space group: Fdd2 (#43)
Basic Information
Formula
Cs2PrH4N5O17
Alex-ID
agm006302252
Elements
5
Sites
58
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
878.60
ų
Cell a
12.9417
Å
Cell b
12.6955
Å
Cell c
8.8809
Å
α angle
71.23
°
β angle
68.25
°
γ angle
40.52
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs2PrH4N5O17
Cs
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
-1.5098
eV/atom
Corrected total energy
-374.5826
eV
Raw total energy
-350.7048
eV
Electronic Structure
Indirect band gap
3.4879
eV
Direct band gap
3.4879
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
AB2C4D5E17_0_spg43
Decomposition
Cs2PrH4N5O17
Computed at
2025-03-08 15:21:38
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: agm006302252).
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 agm006302252
data_agm006302252
_cell_length_a 12.94170
_cell_length_b 12.69551
_cell_length_c 8.88088
_cell_angle_alpha 71.22972
_cell_angle_beta 68.24932
_cell_angle_gamma 40.52096
_cell_volume 878.60225
_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
Cs1 Cs 0.06473 0.63961 0.96802 1.00000
Cs2 Cs 0.96802 0.32765 0.06473 1.00000
Cs3 Cs 0.92235 0.28198 0.61039 1.00000
Cs4 Cs 0.61039 0.18527 0.92235 1.00000
Pr1 Pr 0.49948 0.00052 0.49948 1.00000
Pr2 Pr 0.24948 0.75052 0.24948 1.00000
H1 H 0.72058 0.06830 0.36306 1.00000
H2 H 0.36306 0.84805 0.72058 1.00000
H3 H 0.40195 0.88694 0.18170 1.00000
H4 H 0.18170 0.52942 0.40195 1.00000
H5 H 0.54151 0.23897 0.38300 1.00000
H6 H 0.38300 0.83652 0.54151 1.00000
H7 H 0.41348 0.86700 0.01103 1.00000
H8 H 0.01103 0.70849 0.41348 1.00000
N1 N 0.20524 0.31986 0.67167 1.00000
N2 N 0.67167 0.80323 0.20524 1.00000
N3 N 0.44677 0.57833 0.93014 1.00000
N4 N 0.93014 0.04476 0.44677 1.00000
N5 N 0.72843 0.91772 0.66853 1.00000
N6 N 0.66853 0.68532 0.72843 1.00000
N7 N 0.56468 0.58147 0.33228 1.00000
N8 N 0.33228 0.52157 0.56468 1.00000
N9 N 0.26219 0.23781 0.26219 1.00000
N10 N 0.01219 0.98781 0.01219 1.00000
O1 O 0.28589 0.31564 0.53056 1.00000
O2 O 0.53056 0.86791 0.28589 1.00000
O3 O 0.38209 0.71944 0.93436 1.00000
O4 O 0.93436 0.96411 0.38209 1.00000
O5 O 0.24589 0.18799 0.72967 1.00000
O6 O 0.72967 0.83646 0.24589 1.00000
O7 O 0.41354 0.52033 0.06201 1.00000
O8 O 0.06201 0.00411 0.41354 1.00000
O9 O 0.09368 0.44476 0.74749 1.00000
O10 O 0.74749 0.71406 0.09368 1.00000
O11 O 0.53594 0.50251 0.80524 1.00000
O12 O 0.80524 0.15632 0.53594 1.00000
O13 O 0.57504 0.04164 0.70451 1.00000
O14 O 0.70451 0.67881 0.57504 1.00000
O15 O 0.57119 0.54549 0.20836 1.00000
O16 O 0.20836 0.67496 0.57119 1.00000
O17 O 0.78405 0.83566 0.55335 1.00000
O18 O 0.55335 0.82695 0.78405 1.00000
O19 O 0.42305 0.69665 0.41434 1.00000
O20 O 0.41434 0.46595 0.42305 1.00000
O21 O 0.82104 0.87790 0.74119 1.00000
O22 O 0.74119 0.55986 0.82104 1.00000
O23 O 0.69014 0.50881 0.37210 1.00000
O24 O 0.37210 0.42896 0.69014 1.00000
O25 O 0.22748 0.18685 0.39904 1.00000
O26 O 0.39904 0.18663 0.22748 1.00000
O27 O 0.06337 0.85096 0.06315 1.00000
O28 O 0.06315 0.02252 0.06337 1.00000
O29 O 0.16648 0.33352 0.16648 1.00000
O30 O 0.91648 0.08352 0.91648 1.00000
O31 O 0.61325 0.13030 0.34898 1.00000
O32 O 0.34898 0.90747 0.61325 1.00000
O33 O 0.34253 0.90102 0.11970 1.00000
O34 O 0.11970 0.63675 0.34253 1.00000
