UP3H10ClO8
Alexandria ALEXAlex-ID: agm005256258 · Space group: Pbcm (#57)
Basic Information
Formula
UP3H10ClO8
Alex-ID
agm005256258
Elements
5
Sites
92
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
1,185.25
ų
Cell a
7.8383
Å
Cell b
10.2195
Å
Cell c
14.7965
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
UP3H10ClO8
U
4.00 · 4.3%
P
12.00 · 13.0%
H
40.00 · 43.5%
Cl
4.00 · 4.3%
O
32.00 · 34.8%
Energy & Stability
Energy above hull
0.0532
eV/atom
Formation energy
-1.6084
eV/atom
Corrected total energy
-551.3125
eV
Raw total energy
-528.8392
eV
Electronic Structure
Indirect band gap
0.2597
eV
Direct band gap
0.2597
eV
DOS at Fermi level
18.8264
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
ABC3D8E10_1_spg57
Decomposition
H3ClO U2Cl5O2 H7ClO3 U2(PO4)3 PH3
Computed at
2023-05-30 08:44:14.385376
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: agm005256258).
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 agm005256258
data_agm005256258
_cell_length_a 7.83834
_cell_length_b 10.21945
_cell_length_c 14.79652
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1185.25299
_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 0.20255 0.43228 0.75000 1.00000
U2 U 0.79745 0.56772 0.25000 1.00000
U3 U 0.20255 0.06772 0.25000 1.00000
U4 U 0.79745 0.93228 0.75000 1.00000
P1 P 0.64439 0.28421 0.75000 1.00000
P2 P 0.35561 0.71579 0.25000 1.00000
P3 P 0.64439 0.21579 0.25000 1.00000
P4 P 0.35561 0.78421 0.75000 1.00000
P5 P 0.12167 0.12527 0.88643 1.00000
P6 P 0.87833 0.87473 0.38643 1.00000
P7 P 0.12167 0.37473 0.11357 1.00000
P8 P 0.87833 0.62527 0.61357 1.00000
P9 P 0.87833 0.87473 0.11357 1.00000
P10 P 0.12167 0.12527 0.61357 1.00000
P11 P 0.87833 0.62527 0.88643 1.00000
P12 P 0.12167 0.37473 0.38643 1.00000
H1 H 0.72248 0.34171 0.67367 1.00000
H2 H 0.27752 0.65829 0.17367 1.00000
H3 H 0.72248 0.15829 0.32633 1.00000
H4 H 0.27752 0.84171 0.82633 1.00000
H5 H 0.27752 0.65829 0.32633 1.00000
H6 H 0.72248 0.34171 0.82633 1.00000
H7 H 0.27752 0.84171 0.67367 1.00000
H8 H 0.72248 0.15829 0.17367 1.00000
H9 H 0.29035 0.07543 0.88465 1.00000
H10 H 0.70965 0.92457 0.38465 1.00000
H11 H 0.29035 0.42457 0.11535 1.00000
H12 H 0.70965 0.57543 0.61535 1.00000
H13 H 0.70965 0.92457 0.11535 1.00000
H14 H 0.29035 0.07543 0.61535 1.00000
H15 H 0.70965 0.57543 0.88465 1.00000
H16 H 0.29035 0.42457 0.38465 1.00000
H17 H 0.08029 0.13521 0.97920 1.00000
H18 H 0.91971 0.86479 0.47920 1.00000
H19 H 0.08029 0.36479 0.02080 1.00000
H20 H 0.91971 0.63521 0.52080 1.00000
H21 H 0.91971 0.86479 0.02080 1.00000
H22 H 0.08029 0.13521 0.52080 1.00000
H23 H 0.91971 0.63521 0.97920 1.00000
H24 H 0.08029 0.36479 0.47920 1.00000
H25 H 0.37812 0.55890 0.92731 1.00000
H26 H 0.62188 0.44110 0.42731 1.00000
H27 H 0.37812 0.94110 0.07269 1.00000
H28 H 0.62188 0.05890 0.57269 1.00000
H29 H 0.62188 0.44110 0.07269 1.00000
H30 H 0.37812 0.55890 0.57269 1.00000
H31 H 0.62188 0.05890 0.92731 1.00000
H32 H 0.37812 0.94110 0.42731 1.00000
H33 H 0.41338 0.40367 0.93306 1.00000
H34 H 0.58662 0.59633 0.43306 1.00000
H35 H 0.41338 0.09633 0.06694 1.00000
H36 H 0.58662 0.90367 0.56694 1.00000
H37 H 0.58662 0.59633 0.06694 1.00000
H38 H 0.41338 0.40367 0.56694 1.00000
H39 H 0.58662 0.90367 0.93306 1.00000
H40 H 0.41338 0.09633 0.43306 1.00000
Cl1 Cl 0.55199 0.25000 0.00000 1.00000
Cl2 Cl 0.44801 0.75000 0.50000 1.00000
Cl3 Cl 0.44801 0.75000 0.00000 1.00000
Cl4 Cl 0.55199 0.25000 0.50000 1.00000
O1 O 0.45501 0.31857 0.75000 1.00000
O2 O 0.54499 0.68143 0.25000 1.00000
O3 O 0.45501 0.18143 0.25000 1.00000
O4 O 0.54499 0.81857 0.75000 1.00000
O5 O 0.68520 0.13821 0.75000 1.00000
O6 O 0.31480 0.86179 0.25000 1.00000
O7 O 0.68520 0.36179 0.25000 1.00000
O8 O 0.31480 0.63821 0.75000 1.00000
O9 O 0.12190 0.26230 0.84568 1.00000
O10 O 0.87810 0.73770 0.34568 1.00000
O11 O 0.12190 0.23770 0.15432 1.00000
O12 O 0.87810 0.76230 0.65432 1.00000
O13 O 0.87810 0.73770 0.15432 1.00000
O14 O 0.12190 0.26230 0.65432 1.00000
O15 O 0.87810 0.76230 0.84568 1.00000
O16 O 0.12190 0.23770 0.34568 1.00000
O17 O 0.00426 0.02407 0.84354 1.00000
O18 O 0.99574 0.97593 0.34354 1.00000
O19 O 0.00426 0.47593 0.15646 1.00000
O20 O 0.99574 0.52407 0.65646 1.00000
O21 O 0.99574 0.97593 0.15646 1.00000
O22 O 0.00426 0.02407 0.65646 1.00000
O23 O 0.99574 0.52407 0.84354 1.00000
O24 O 0.00426 0.47593 0.34354 1.00000
O25 O 0.34657 0.47292 0.90206 1.00000
O26 O 0.65343 0.52708 0.40206 1.00000
O27 O 0.34657 0.02708 0.09794 1.00000
O28 O 0.65343 0.97292 0.59794 1.00000
O29 O 0.65343 0.52708 0.09794 1.00000
O30 O 0.34657 0.47292 0.59794 1.00000
O31 O 0.65343 0.97292 0.90206 1.00000
O32 O 0.34657 0.02708 0.40206 1.00000
