PrH16N7O19
Alexandria ALEXAlex-ID: agm003280378 · Space group: Cc (#9)
Basic Information
Formula
PrH16N7O19
Alex-ID
agm003280378
Elements
4
Sites
86
Space group
Cc (#9)
Crystal system
monoclinic
Volume
891.73
ų
Cell a
7.1280
Å
Cell b
7.1280
Å
Cell c
18.3839
Å
α angle
80.74
°
β angle
80.74
°
γ angle
77.32
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PrH16N7O19
Pr
2.00 · 2.3%
H
32.00 · 37.2%
N
14.00 · 16.3%
O
38.00 · 44.2%
Energy & Stability
Energy above hull
0.0651
eV/atom
Formation energy
-1.2362
eV/atom
Corrected total energy
-519.2975
eV
Raw total energy
-492.6105
eV
Electronic Structure
Indirect band gap
3.5200
eV
Direct band gap
3.5200
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB7C16D19_0_spg9
Decomposition
PrH12(NO5)3 N2O H2O
Computed at
2022-05-08 08:43:05.311300
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: agm003280378).
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 agm003280378
data_agm003280378
_cell_length_a 7.12801
_cell_length_b 7.12801
_cell_length_c 18.38390
_cell_angle_alpha 80.74465
_cell_angle_beta 80.74465
_cell_angle_gamma 77.31553
_cell_volume 891.72550
_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
Pr1 Pr 0.13654 0.01456 0.57787 1.00000
Pr2 Pr 0.01456 0.13654 0.07787 1.00000
H1 H 0.93642 0.64649 0.60316 1.00000
H2 H 0.64649 0.93642 0.10316 1.00000
H3 H 0.75965 0.81616 0.61904 1.00000
H4 H 0.81616 0.75965 0.11904 1.00000
H5 H 0.50386 0.22421 0.54876 1.00000
H6 H 0.22421 0.50386 0.04876 1.00000
H7 H 0.32440 0.39038 0.53210 1.00000
H8 H 0.39038 0.32440 0.03210 1.00000
H9 H 0.62914 0.16162 0.74233 1.00000
H10 H 0.16162 0.62914 0.24233 1.00000
H11 H 0.40861 0.14331 0.74643 1.00000
H12 H 0.14331 0.40861 0.24643 1.00000
H13 H 0.84965 0.51870 0.78653 1.00000
H14 H 0.51870 0.84965 0.28653 1.00000
H15 H 0.90624 0.68809 0.72686 1.00000
H16 H 0.68809 0.90624 0.22686 1.00000
H17 H 0.52873 0.13990 0.31374 1.00000
H18 H 0.13990 0.52873 0.81374 1.00000
H19 H 0.37393 0.36266 0.31568 1.00000
H20 H 0.36266 0.37393 0.81568 1.00000
H21 H 0.58124 0.31045 0.35598 1.00000
H22 H 0.31045 0.58124 0.85598 1.00000
H23 H 0.39653 0.20303 0.39410 1.00000
H24 H 0.20303 0.39653 0.89410 1.00000
H25 H 0.98693 0.59833 0.35232 1.00000
H26 H 0.59833 0.98693 0.85232 1.00000
H27 H 0.92455 0.78387 0.40711 1.00000
H28 H 0.78387 0.92455 0.90711 1.00000
H29 H 0.78154 0.76903 0.34328 1.00000
H30 H 0.76903 0.78154 0.84328 1.00000
H31 H 0.79662 0.60689 0.42127 1.00000
H32 H 0.60689 0.79662 0.92127 1.00000
N1 N 0.46958 0.25496 0.34471 1.00000
N2 N 0.25496 0.46958 0.84471 1.00000
N3 N 0.87414 0.68825 0.38144 1.00000
N4 N 0.68825 0.87414 0.88144 1.00000
N5 N 0.42995 0.74067 0.67348 1.00000
N6 N 0.74067 0.42995 0.17348 1.00000
N7 N 0.37122 0.73236 0.46631 1.00000
N8 N 0.73236 0.37122 0.96631 1.00000
N9 N 0.96870 0.13624 0.42553 1.00000
N10 N 0.13624 0.96870 0.92553 1.00000
N11 N 0.80103 0.37487 0.56686 1.00000
N12 N 0.37487 0.80103 0.06686 1.00000
N13 N 0.02414 0.14749 0.73517 1.00000
N14 N 0.14749 0.02414 0.23517 1.00000
O1 O 0.90066 0.77347 0.62219 1.00000
O2 O 0.77347 0.90066 0.12219 1.00000
O3 O 0.36988 0.24816 0.53692 1.00000
O4 O 0.24816 0.36988 0.03692 1.00000
O5 O 0.25135 0.73202 0.67821 1.00000
O6 O 0.73202 0.25135 0.17821 1.00000
O7 O 0.49122 0.86854 0.62279 1.00000
O8 O 0.86854 0.49122 0.12279 1.00000
O9 O 0.53851 0.63229 0.71567 1.00000
O10 O 0.63229 0.53851 0.21567 1.00000
O11 O 0.26286 0.66437 0.52244 1.00000
O12 O 0.66437 0.26286 0.02244 1.00000
O13 O 0.39362 0.90593 0.46510 1.00000
O14 O 0.90593 0.39362 0.96510 1.00000
O15 O 0.45046 0.63424 0.41556 1.00000
O16 O 0.63424 0.45046 0.91556 1.00000
O17 O 0.97489 0.96374 0.46003 1.00000
O18 O 0.96374 0.97489 0.96003 1.00000
O19 O 0.06606 0.24074 0.44839 1.00000
O20 O 0.24074 0.06606 0.94839 1.00000
O21 O 0.87152 0.19895 0.37331 1.00000
O22 O 0.19895 0.87152 0.87331 1.00000
O23 O 0.76673 0.20518 0.56724 1.00000
O24 O 0.20518 0.76673 0.06724 1.00000
O25 O 0.96282 0.38257 0.58758 1.00000
O26 O 0.38257 0.96282 0.08758 1.00000
O27 O 0.68618 0.52419 0.54630 1.00000
O28 O 0.52419 0.68618 0.04630 1.00000
O29 O 0.90565 0.08042 0.70561 1.00000
O30 O 0.08042 0.90565 0.20561 1.00000
O31 O 0.19613 0.13728 0.69972 1.00000
O32 O 0.13728 0.19613 0.19972 1.00000
O33 O 0.97440 0.21969 0.79406 1.00000
O34 O 0.21969 0.97440 0.29406 1.00000
O35 O 0.50550 0.16515 0.77536 1.00000
O36 O 0.16515 0.50550 0.27536 1.00000
O37 O 0.90622 0.63445 0.78003 1.00000
O38 O 0.63445 0.90622 0.28003 1.00000
