U2NiAs2(HO)24
Alexandria ALEXAlex-ID: agm005258710 · Space group: P-1 (#2)
Basic Information
Formula
U2NiAs2(HO)24
Alex-ID
agm005258710
Elements
5
Sites
53
Space group
P-1 (#2)
Crystal system
triclinic
Volume
568.31
ų
Cell a
7.1838
Å
Cell b
7.1645
Å
Cell c
11.2803
Å
α angle
82.26
°
β angle
81.07
°
γ angle
89.09
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
U2NiAs2(HO)24
U
2.00 · 3.8%
Ni
1.00 · 1.9%
As
2.00 · 3.8%
H
24.00 · 45.3%
O
24.00 · 45.3%
Energy & Stability
Energy above hull
0.0022
eV/atom
Formation energy
-1.7454
eV/atom
Corrected total energy
-326.9157
eV
Raw total energy
-307.8967
eV
Electronic Structure
Indirect band gap
2.3973
eV
Direct band gap
2.3973
eV
DOS at Fermi level
0.0000
Total magnetisation
1.8668
μB
Additional Information
Prototype ID
AB2C2D24E24_1_spg2
Decomposition
U2NiAs2(H4O5)4 H2O
Computed at
2024-10-19 12:35:30
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: agm005258710).
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 agm005258710
data_agm005258710
_cell_length_a 7.18380
_cell_length_b 7.16447
_cell_length_c 11.28034
_cell_angle_alpha 82.26268
_cell_angle_beta 81.06921
_cell_angle_gamma 89.08620
_cell_volume 568.31034
_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 0.77213 0.26825 0.91757 1.00000
U2 U 0.22787 0.73175 0.08243 1.00000
Ni1 Ni 0.00000 0.00000 0.50000 1.00000
As1 As 0.25625 0.24736 0.00088 1.00000
As2 As 0.74375 0.75264 0.99912 1.00000
H1 H 0.27960 0.24745 0.45852 1.00000
H2 H 0.72040 0.75255 0.54148 1.00000
H3 H 0.28276 0.13922 0.59116 1.00000
H4 H 0.71724 0.86078 0.40884 1.00000
H5 H 0.82402 0.24995 0.61367 1.00000
H6 H 0.17598 0.75005 0.38633 1.00000
H7 H 0.66169 0.12764 0.59037 1.00000
H8 H 0.33831 0.87236 0.40963 1.00000
H9 H 0.07056 0.73747 0.67991 1.00000
H10 H 0.92944 0.26253 0.32009 1.00000
H11 H 0.94151 0.88743 0.75045 1.00000
H12 H 0.05849 0.11257 0.24955 1.00000
H13 H 0.56028 0.89765 0.24282 1.00000
H14 H 0.43972 0.10235 0.75718 1.00000
H15 H 0.52802 0.08083 0.31061 1.00000
H16 H 0.47198 0.91917 0.68939 1.00000
H17 H 0.17533 0.44996 0.76734 1.00000
H18 H 0.82467 0.55004 0.23266 1.00000
H19 H 0.19534 0.44568 0.62734 1.00000
H20 H 0.80466 0.55432 0.37266 1.00000
H21 H 0.43699 0.62180 0.67945 1.00000
H22 H 0.56301 0.37820 0.32055 1.00000
H23 H 0.61171 0.65370 0.74672 1.00000
H24 H 0.38829 0.34630 0.25328 1.00000
O1 O 0.46013 0.21377 0.90409 1.00000
O2 O 0.53987 0.78623 0.09591 1.00000
O3 O 0.08962 0.31700 0.90956 1.00000
O4 O 0.91038 0.68300 0.09044 1.00000
O5 O 0.18258 0.04686 0.09812 1.00000
O6 O 0.81742 0.95314 0.90188 1.00000
O7 O 0.28679 0.41610 0.09090 1.00000
O8 O 0.71321 0.58390 0.90910 1.00000
O9 O 0.73112 0.22652 0.08179 1.00000
O10 O 0.26888 0.77348 0.91821 1.00000
O11 O 0.81950 0.31524 0.75216 1.00000
O12 O 0.18050 0.68476 0.24784 1.00000
O13 O 0.19626 0.20065 0.53588 1.00000
O14 O 0.80374 0.79935 0.46412 1.00000
O15 O 0.78759 0.18055 0.55018 1.00000
O16 O 0.21241 0.81945 0.44982 1.00000
O17 O 0.98614 0.84782 0.67075 1.00000
O18 O 0.01386 0.15218 0.32925 1.00000
O19 O 0.54938 0.94101 0.32297 1.00000
O20 O 0.45062 0.05899 0.67703 1.00000
O21 O 0.21612 0.52702 0.68769 1.00000
O22 O 0.78388 0.47298 0.31231 1.00000
O23 O 0.55345 0.69904 0.67498 1.00000
O24 O 0.44655 0.30096 0.32502 1.00000
