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UH10Cl2O15

Alexandria ALEX

Alex-ID: agm005221007 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
UH10Cl2O15
Alex-ID
agm005221007
Elements
4
Sites
112
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,296.34
ų
Cell a
15.9223
Å
Cell b
5.4785
Å
Cell c
15.3448
Å
α angle
75.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UH10Cl2O15
U
4.00 · 3.6%
H
40.00 · 35.7%
Cl
8.00 · 7.1%
O
60.00 · 53.6%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-1.4085
eV/atom
Corrected total energy
-640.0167
eV
Raw total energy
-597.8793
eV

Electronic Structure

Indirect band gap
1.6460
eV
Direct band gap
1.6488
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.4082
μB

Additional Information

Prototype ID

AB2C10D15_0_spg14

Decomposition

UO3 H7ClO7 ClO6 ClO2

Computed at

2023-05-27 12:07:24.400401

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: agm005221007).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005221007
data_agm005221007
_cell_length_a     15.92234
_cell_length_b     5.47845
_cell_length_c     15.34484
_cell_angle_alpha  75.57730
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1296.34373
_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 0.38547 0.55039 0.20695 1.00000
  U2 U 0.11453 0.55039 0.70695 1.00000
  U3 U 0.61453 0.44961 0.79305 1.00000
  U4 U 0.88547 0.44961 0.29305 1.00000
  H1 H 0.54983 0.31223 0.28226 1.00000
  H2 H 0.95017 0.31223 0.78226 1.00000
  H3 H 0.45017 0.68777 0.71774 1.00000
  H4 H 0.04983 0.68777 0.21774 1.00000
  H5 H 0.57917 0.59661 0.22758 1.00000
  H6 H 0.92083 0.59661 0.72758 1.00000
  H7 H 0.42083 0.40339 0.77242 1.00000
  H8 H 0.07917 0.40339 0.27242 1.00000
  H9 H 0.28493 0.63866 0.02924 1.00000
  H10 H 0.21507 0.63866 0.52924 1.00000
  H11 H 0.71507 0.36134 0.97076 1.00000
  H12 H 0.78493 0.36134 0.47076 1.00000
  H13 H 0.24658 0.38857 0.09526 1.00000
  H14 H 0.25342 0.38857 0.59526 1.00000
  H15 H 0.75342 0.61143 0.90474 1.00000
  H16 H 0.74658 0.61143 0.40474 1.00000
  H17 H 0.40961 0.51924 0.40995 1.00000
  H18 H 0.09039 0.51924 0.90995 1.00000
  H19 H 0.59039 0.48076 0.59005 1.00000
  H20 H 0.90961 0.48076 0.09005 1.00000
  H21 H 0.44917 0.77999 0.35662 1.00000
  H22 H 0.05083 0.77999 0.85662 1.00000
  H23 H 0.55083 0.22001 0.64338 1.00000
  H24 H 0.94917 0.22001 0.14338 1.00000
  H25 H 0.22808 0.85883 0.20620 1.00000
  H26 H 0.27192 0.85883 0.70620 1.00000
  H27 H 0.77192 0.14117 0.79380 1.00000
  H28 H 0.72808 0.14117 0.29380 1.00000
  H29 H 0.24491 0.74902 0.31117 1.00000
  H30 H 0.25509 0.74902 0.81117 1.00000
  H31 H 0.75509 0.25098 0.68883 1.00000
  H32 H 0.74491 0.25098 0.18883 1.00000
  H33 H 0.51223 0.38878 0.07849 1.00000
  H34 H 0.98777 0.38878 0.57849 1.00000
  H35 H 0.48777 0.61122 0.92151 1.00000
  H36 H 0.01223 0.61122 0.42151 1.00000
  H37 H 0.43875 0.19465 0.09137 1.00000
  H38 H 0.06125 0.19465 0.59137 1.00000
  H39 H 0.56125 0.80535 0.90863 1.00000
  H40 H 0.93875 0.80535 0.40863 1.00000
  Cl1 Cl 0.16446 0.06899 0.39980 1.00000
  Cl2 Cl 0.33554 0.06899 0.89980 1.00000
  Cl3 Cl 0.83554 0.93101 0.60020 1.00000
  Cl4 Cl 0.66446 0.93101 0.10020 1.00000
  Cl5 Cl 0.10697 0.08942 0.07236 1.00000
  Cl6 Cl 0.39303 0.08942 0.57236 1.00000
  Cl7 Cl 0.89303 0.91058 0.92764 1.00000
  Cl8 Cl 0.60697 0.91058 0.42764 1.00000
  O1 O 0.36062 0.23447 0.26680 1.00000
  O2 O 0.13938 0.23447 0.76680 1.00000
  O3 O 0.63938 0.76553 0.73320 1.00000
  O4 O 0.86062 0.76553 0.23320 1.00000
  O5 O 0.41410 0.86594 0.14754 1.00000
  O6 O 0.08590 0.86594 0.64754 1.00000
  O7 O 0.58590 0.13406 0.85246 1.00000
  O8 O 0.91410 0.13406 0.35246 1.00000
  O9 O 0.53305 0.46890 0.23789 1.00000
  O10 O 0.96695 0.46890 0.73789 1.00000
  O11 O 0.46695 0.53110 0.76211 1.00000
  O12 O 0.03305 0.53110 0.26211 1.00000
  O13 O 0.28315 0.53688 0.09273 1.00000
  O14 O 0.21685 0.53688 0.59273 1.00000
  O15 O 0.71685 0.46312 0.90727 1.00000
  O16 O 0.78315 0.46312 0.40727 1.00000
  O17 O 0.41132 0.64252 0.35054 1.00000
  O18 O 0.08868 0.64252 0.85054 1.00000
  O19 O 0.58868 0.35748 0.64946 1.00000
  O20 O 0.91132 0.35748 0.14946 1.00000
  O21 O 0.25477 0.71818 0.25095 1.00000
  O22 O 0.24523 0.71818 0.75095 1.00000
  O23 O 0.74523 0.28182 0.74905 1.00000
  O24 O 0.75477 0.28182 0.24905 1.00000
  O25 O 0.45138 0.37471 0.08599 1.00000
  O26 O 0.04862 0.37471 0.58599 1.00000
  O27 O 0.54862 0.62529 0.91401 1.00000
  O28 O 0.95138 0.62529 0.41401 1.00000
  O29 O 0.21047 0.82511 0.41397 1.00000
  O30 O 0.28953 0.82511 0.91397 1.00000
  O31 O 0.78953 0.17489 0.58603 1.00000
  O32 O 0.71047 0.17489 0.08603 1.00000
  O33 O 0.08503 0.02365 0.44753 1.00000
  O34 O 0.41497 0.02365 0.94753 1.00000
  O35 O 0.91497 0.97635 0.55247 1.00000
  O36 O 0.58503 0.97635 0.05247 1.00000
  O37 O 0.14896 0.15812 0.30220 1.00000
  O38 O 0.35104 0.15812 0.80220 1.00000
  O39 O 0.85104 0.84188 0.69780 1.00000
  O40 O 0.64896 0.84188 0.19780 1.00000
  O41 O 0.21466 0.24972 0.43089 1.00000
  O42 O 0.28534 0.24972 0.93089 1.00000
  O43 O 0.78534 0.75028 0.56911 1.00000
  O44 O 0.71466 0.75028 0.06911 1.00000
  O45 O 0.04415 0.00013 0.14471 1.00000
  O46 O 0.45585 0.00013 0.64471 1.00000
  O47 O 0.95585 0.99987 0.85529 1.00000
  O48 O 0.54415 0.99987 0.35529 1.00000
  O49 O 0.18966 0.10086 0.11592 1.00000
  O50 O 0.31034 0.10086 0.61592 1.00000
  O51 O 0.81034 0.89914 0.88408 1.00000
  O52 O 0.68966 0.89914 0.38408 1.00000
  O53 O 0.08380 0.34435 0.02406 1.00000
  O54 O 0.41620 0.34435 0.52406 1.00000
  O55 O 0.91620 0.65565 0.97594 1.00000
  O56 O 0.58380 0.65565 0.47594 1.00000
  O57 O 0.11089 0.91959 0.01495 1.00000
  O58 O 0.38911 0.91959 0.51495 1.00000
  O59 O 0.88911 0.08041 0.98505 1.00000
  O60 O 0.61089 0.08041 0.48505 1.00000
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