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UP2H10CO11

Alexandria ALEX

Alex-ID: agm005234099 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
UP2H10CO11
Alex-ID
agm005234099
Elements
5
Sites
100
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,089.71
ų
Cell a
7.6219
Å
Cell b
9.7349
Å
Cell c
14.6865
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UP2H10CO11
U
4.00 · 4.0%
P
8.00 · 8.0%
H
40.00 · 40.0%
C
4.00 · 4.0%
O
44.00 · 44.0%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-1.8812
eV/atom
Corrected total energy
-661.1970
eV
Raw total energy
-630.2962
eV

Electronic Structure

Indirect band gap
2.4657
eV
Direct band gap
2.4750
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D10E11_4_spg62

Decomposition

U2(PO4)3 PH3O4 H2O H4C C

Computed at

2023-05-21 00:50:02.772922

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: agm005234099).

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 agm005234099
data_agm005234099
_cell_length_a     7.62188
_cell_length_b     9.73486
_cell_length_c     14.68654
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1089.71051
_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 0.34127 0.25000 0.93666 1.00000
  U2 U 0.84127 0.25000 0.56334 1.00000
  U3 U 0.65873 0.75000 0.06334 1.00000
  U4 U 0.15873 0.75000 0.43666 1.00000
  P1 P 0.53586 0.09343 0.13594 1.00000
  P2 P 0.03586 0.40657 0.36406 1.00000
  P3 P 0.46414 0.59343 0.86406 1.00000
  P4 P 0.96414 0.90657 0.63594 1.00000
  P5 P 0.46414 0.90657 0.86406 1.00000
  P6 P 0.96414 0.59343 0.63594 1.00000
  P7 P 0.53586 0.40657 0.13594 1.00000
  P8 P 0.03586 0.09343 0.36406 1.00000
  H1 H 0.73807 0.25000 0.06817 1.00000
  H2 H 0.23807 0.25000 0.43183 1.00000
  H3 H 0.26193 0.75000 0.93183 1.00000
  H4 H 0.76193 0.75000 0.56817 1.00000
  H5 H 0.75742 0.25000 0.18898 1.00000
  H6 H 0.25742 0.25000 0.31102 1.00000
  H7 H 0.24258 0.75000 0.81102 1.00000
  H8 H 0.74258 0.75000 0.68898 1.00000
  H9 H 0.30283 0.16933 0.73032 1.00000
  H10 H 0.80283 0.33067 0.76968 1.00000
  H11 H 0.69717 0.66933 0.26968 1.00000
  H12 H 0.19717 0.83067 0.23032 1.00000
  H13 H 0.69717 0.83067 0.26968 1.00000
  H14 H 0.19717 0.66933 0.23032 1.00000
  H15 H 0.30283 0.33067 0.73032 1.00000
  H16 H 0.80283 0.16933 0.76968 1.00000
  H17 H 0.51573 0.03202 0.28356 1.00000
  H18 H 0.01573 0.46798 0.21644 1.00000
  H19 H 0.48427 0.53202 0.71644 1.00000
  H20 H 0.98427 0.96798 0.78356 1.00000
  H21 H 0.48427 0.96798 0.71644 1.00000
  H22 H 0.98427 0.53202 0.78356 1.00000
  H23 H 0.51573 0.46798 0.28356 1.00000
  H24 H 0.01573 0.03202 0.21644 1.00000
  H25 H 0.70614 0.99959 0.39069 1.00000
  H26 H 0.20614 0.50041 0.10931 1.00000
  H27 H 0.29386 0.49959 0.60931 1.00000
  H28 H 0.79386 0.00041 0.89069 1.00000
  H29 H 0.29386 0.00041 0.60931 1.00000
  H30 H 0.79386 0.49959 0.89069 1.00000
  H31 H 0.70614 0.50041 0.39069 1.00000
  H32 H 0.20614 0.99959 0.10931 1.00000
  H33 H 0.54525 0.89218 0.39849 1.00000
  H34 H 0.04525 0.60782 0.10151 1.00000
  H35 H 0.45475 0.39218 0.60151 1.00000
  H36 H 0.95475 0.10782 0.89849 1.00000
  H37 H 0.45475 0.10782 0.60151 1.00000
  H38 H 0.95475 0.39218 0.89849 1.00000
  H39 H 0.54525 0.60782 0.39849 1.00000
  H40 H 0.04525 0.89218 0.10151 1.00000
  C1 C 0.66330 0.25000 0.13220 1.00000
  C2 C 0.16330 0.25000 0.36780 1.00000
  C3 C 0.33670 0.75000 0.86780 1.00000
  C4 C 0.83670 0.75000 0.63220 1.00000
  O1 O 0.57688 0.25000 0.92315 1.00000
  O2 O 0.07688 0.25000 0.57685 1.00000
  O3 O 0.42312 0.75000 0.07685 1.00000
  O4 O 0.92312 0.75000 0.42315 1.00000
  O5 O 0.10043 0.25000 0.95168 1.00000
  O6 O 0.60043 0.25000 0.54832 1.00000
  O7 O 0.89957 0.75000 0.04832 1.00000
  O8 O 0.39957 0.75000 0.45168 1.00000
  O9 O 0.33836 0.02644 0.88191 1.00000
  O10 O 0.83836 0.47356 0.61809 1.00000
  O11 O 0.66164 0.52644 0.11809 1.00000
  O12 O 0.16164 0.97356 0.38191 1.00000
  O13 O 0.66164 0.97356 0.11809 1.00000
  O14 O 0.16164 0.52644 0.38191 1.00000
  O15 O 0.33836 0.47356 0.88191 1.00000
  O16 O 0.83836 0.02644 0.61809 1.00000
  O17 O 0.38223 0.10504 0.06826 1.00000
  O18 O 0.88223 0.39496 0.43174 1.00000
  O19 O 0.61777 0.60504 0.93174 1.00000
  O20 O 0.11777 0.89496 0.56826 1.00000
  O21 O 0.61777 0.89496 0.93174 1.00000
  O22 O 0.11777 0.60504 0.56826 1.00000
  O23 O 0.38223 0.39496 0.06826 1.00000
  O24 O 0.88223 0.10504 0.43174 1.00000
  O25 O 0.28344 0.25000 0.77020 1.00000
  O26 O 0.78344 0.25000 0.72980 1.00000
  O27 O 0.71656 0.75000 0.22980 1.00000
  O28 O 0.21656 0.75000 0.27020 1.00000
  O29 O 0.44880 0.08212 0.23274 1.00000
  O30 O 0.94880 0.41788 0.26726 1.00000
  O31 O 0.55120 0.58212 0.76726 1.00000
  O32 O 0.05120 0.91788 0.73274 1.00000
  O33 O 0.55120 0.91788 0.76726 1.00000
  O34 O 0.05120 0.58212 0.73274 1.00000
  O35 O 0.44880 0.41788 0.23274 1.00000
  O36 O 0.94880 0.08212 0.26726 1.00000
  O37 O 0.61487 0.94847 0.35608 1.00000
  O38 O 0.11487 0.55153 0.14392 1.00000
  O39 O 0.38513 0.44847 0.64392 1.00000
  O40 O 0.88513 0.05153 0.85608 1.00000
  O41 O 0.38513 0.05153 0.64392 1.00000
  O42 O 0.88513 0.44847 0.85608 1.00000
  O43 O 0.61487 0.55153 0.35608 1.00000
  O44 O 0.11487 0.94847 0.14392 1.00000
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