U2NiP2(HO)24
Alexandria ALEXAlex-ID: agm005273076 · Space group: P-1 (#2)
Basic Information
Formula
U2NiP2(HO)24
Alex-ID
agm005273076
Elements
5
Sites
53
Space group
P-1 (#2)
Crystal system
triclinic
Volume
540.97
ų
Cell a
6.9975
Å
Cell b
7.0376
Å
Cell c
11.2096
Å
α angle
81.22
°
β angle
82.56
°
γ angle
88.92
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
U2NiP2(HO)24
U
2.00 · 3.8%
Ni
1.00 · 1.9%
P
2.00 · 3.8%
H
24.00 · 45.3%
O
24.00 · 45.3%
Energy & Stability
Energy above hull
0.0016
eV/atom
Formation energy
-1.8890
eV/atom
Corrected total energy
-336.0465
eV
Raw total energy
-317.0275
eV
Electronic Structure
Indirect band gap
2.4026
eV
Direct band gap
2.4027
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9239
μB
Additional Information
Prototype ID
AB2C2D24E24_1_spg2
Decomposition
UPH9O10 UNi2(PO5)2 UO3 H2O
Computed at
2024-10-19 12:36:22
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: agm005273076).
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 agm005273076
data_agm005273076
_cell_length_a 6.99749
_cell_length_b 7.03762
_cell_length_c 11.20963
_cell_angle_alpha 81.22100
_cell_angle_beta 82.56260
_cell_angle_gamma 88.92198
_cell_volume 540.96860
_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
U1 U 0.26482 0.27018 0.92550 1.00000
U2 U 0.73518 0.72982 0.07450 1.00000
Ni1 Ni 0.00000 0.50000 0.50000 1.00000
P1 P 0.75176 0.24490 0.99991 1.00000
P2 P 0.24824 0.75510 0.00009 1.00000
H1 H 0.86606 0.84257 0.40719 1.00000
H2 H 0.13394 0.15743 0.59281 1.00000
H3 H 0.25259 0.78252 0.46009 1.00000
H4 H 0.74741 0.21748 0.53991 1.00000
H5 H 0.73208 0.56933 0.68257 1.00000
H6 H 0.26792 0.43067 0.31743 1.00000
H7 H 0.74099 0.67587 0.38743 1.00000
H8 H 0.25901 0.32413 0.61257 1.00000
H9 H 0.10316 0.93450 0.76351 1.00000
H10 H 0.89684 0.06550 0.23649 1.00000
H11 H 0.14095 0.78464 0.59388 1.00000
H12 H 0.85905 0.21536 0.40612 1.00000
H13 H 0.44129 0.67677 0.77200 1.00000
H14 H 0.55871 0.32323 0.22800 1.00000
H15 H 0.64803 0.12005 0.74418 1.00000
H16 H 0.35197 0.87995 0.25582 1.00000
H17 H 0.91716 0.97147 0.69342 1.00000
H18 H 0.08284 0.02853 0.30658 1.00000
H19 H 0.43382 0.69417 0.63114 1.00000
H20 H 0.56618 0.30583 0.36886 1.00000
H21 H 0.61468 0.93656 0.68088 1.00000
H22 H 0.38532 0.06344 0.31912 1.00000
H23 H 0.88499 0.43705 0.75305 1.00000
H24 H 0.11501 0.56295 0.24695 1.00000
O1 O 0.93965 0.30346 0.91257 1.00000
O2 O 0.06035 0.69654 0.08743 1.00000
O3 O 0.58958 0.22449 0.92058 1.00000
O4 O 0.41042 0.77551 0.07942 1.00000
O5 O 0.31188 0.31568 0.75937 1.00000
O6 O 0.68812 0.68432 0.24063 1.00000
O7 O 0.77865 0.05263 0.08468 1.00000
O8 O 0.22135 0.94737 0.91532 1.00000
O9 O 0.69776 0.40229 0.08215 1.00000
O10 O 0.30224 0.59771 0.91785 1.00000
O11 O 0.22431 0.23190 0.09032 1.00000
O12 O 0.77569 0.76810 0.90968 1.00000
O13 O 0.84592 0.48388 0.67272 1.00000
O14 O 0.15408 0.51612 0.32728 1.00000
O15 O 0.20530 0.69726 0.53779 1.00000
O16 O 0.79470 0.30274 0.46221 1.00000
O17 O 0.81166 0.71617 0.45045 1.00000
O18 O 0.18834 0.28383 0.54955 1.00000
O19 O 0.51866 0.71548 0.69158 1.00000
O20 O 0.48134 0.28452 0.30842 1.00000
O21 O 0.06015 0.94847 0.68236 1.00000
O22 O 0.93985 0.05153 0.31764 1.00000
O23 O 0.69423 0.05592 0.67422 1.00000
O24 O 0.30577 0.94408 0.32578 1.00000
