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UH4(C2O5)2

Alexandria ALEX

Alex-ID: agm005287075 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
UH4(C2O5)2
Alex-ID
agm005287075
Elements
4
Sites
38
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
429.55
ų
Cell a
6.7690
Å
Cell b
6.7690
Å
Cell c
9.5272
Å
α angle
90.87
°
β angle
90.87
°
γ angle
79.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UH4(C2O5)2
U
2.00 · 5.3%
H
8.00 · 21.1%
C
8.00 · 21.1%
O
20.00 · 52.6%

Energy & Stability

Energy above hull
0.1167
eV/atom
Formation energy
-1.7814
eV/atom
Corrected total energy
-289.1424
eV
Raw total energy
-275.0966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
20.9168
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB4C4D10_9_spg15

Decomposition

UO3 H2O C CO2

Computed at

2024-10-19 02:39:22

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: agm005287075).

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 agm005287075
data_agm005287075
_cell_length_a     6.76898
_cell_length_b     6.76898
_cell_length_c     9.52719
_cell_angle_alpha  90.86935
_cell_angle_beta   90.86935
_cell_angle_gamma  79.80257
_cell_volume       429.54777
_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 0.24544 0.75456 0.75000 1.00000
  U2 U 0.75456 0.24544 0.25000 1.00000
  H1 H 0.64399 0.91876 0.73142 1.00000
  H2 H 0.08124 0.35601 0.76858 1.00000
  H3 H 0.35601 0.08124 0.26858 1.00000
  H4 H 0.91876 0.64399 0.23142 1.00000
  H5 H 0.53074 0.05491 0.85567 1.00000
  H6 H 0.94509 0.46926 0.64433 1.00000
  H7 H 0.46926 0.94509 0.14433 1.00000
  H8 H 0.05491 0.53074 0.35567 1.00000
  C1 C 0.09818 0.02854 0.47488 1.00000
  C2 C 0.97146 0.90182 0.02512 1.00000
  C3 C 0.90182 0.97146 0.52512 1.00000
  C4 C 0.02854 0.09818 0.97488 1.00000
  C5 C 0.59299 0.50969 0.54396 1.00000
  C6 C 0.49031 0.40701 0.95604 1.00000
  C7 C 0.40701 0.49031 0.45604 1.00000
  C8 C 0.50969 0.59299 0.04396 1.00000
  O1 O 0.51358 0.96312 0.77681 1.00000
  O2 O 0.03688 0.48642 0.72319 1.00000
  O3 O 0.48642 0.03688 0.22319 1.00000
  O4 O 0.96312 0.51358 0.27681 1.00000
  O5 O 0.56338 0.61759 0.65404 1.00000
  O6 O 0.38241 0.43662 0.84596 1.00000
  O7 O 0.43662 0.38241 0.34596 1.00000
  O8 O 0.61759 0.56338 0.15404 1.00000
  O9 O 0.23930 0.58163 0.49913 1.00000
  O10 O 0.41837 0.76070 0.00087 1.00000
  O11 O 0.76070 0.41837 0.50087 1.00000
  O12 O 0.58163 0.23930 0.99913 1.00000
  O13 O 0.91016 0.88175 0.64224 1.00000
  O14 O 0.11825 0.08984 0.85776 1.00000
  O15 O 0.08984 0.11825 0.35776 1.00000
  O16 O 0.88175 0.91016 0.14224 1.00000
  O17 O 0.25001 0.98252 0.55374 1.00000
  O18 O 0.01748 0.74999 0.94626 1.00000
  O19 O 0.74999 0.01748 0.44626 1.00000
  O20 O 0.98252 0.25001 0.05374 1.00000
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