CsU2H3(C2O7)2

Alexandria ALEX

Alex-ID: agm005242485 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

CsU2H3(C2O7)2

Alex-ID

agm005242485

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

769.79

Å³

Cell a

14.0577

Cell b

5.7678

Cell c

9.5556

α angle

83.49

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsU2H3(C2O7)2

2.00 · 4.2%

4.00 · 8.3%

6.00 · 12.5%

8.00 · 16.7%

28.00 · 58.3%

Energy & Stability

Energy above hull

0.0419

eV/atom

Formation energy

-2.2596

eV/atom

Corrected total energy

-387.3869

Raw total energy

-367.7228

Electronic Structure

Indirect band gap

2.1099

Direct band gap

2.1105

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D4E14_18_spg11

Decomposition

CsU3O9 Cs4UC3O11 H2O C CO2

Computed at

2024-10-19 10:05:01

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: agm005242485).

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 agm005242485
data_agm005242485
_cell_length_a     14.05774
_cell_length_b     5.76776
_cell_length_c     9.55564
_cell_angle_alpha  83.49077
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       769.79319
_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
  Cs1 Cs 0.75000 0.40275 0.64760 1.00000
  Cs2 Cs 0.25000 0.59725 0.35240 1.00000
  U1 U 0.58995 0.78365 0.23807 1.00000
  U2 U 0.91005 0.78365 0.23807 1.00000
  U3 U 0.08995 0.21635 0.76193 1.00000
  U4 U 0.41005 0.21635 0.76193 1.00000
  H1 H 0.80426 0.81892 0.87742 1.00000
  H2 H 0.75000 0.04150 0.14144 1.00000
  H3 H 0.25000 0.95850 0.85856 1.00000
  H4 H 0.19574 0.18108 0.12258 1.00000
  H5 H 0.30426 0.18108 0.12258 1.00000
  H6 H 0.69574 0.81892 0.87742 1.00000
  C1 C 0.04662 0.48491 0.04175 1.00000
  C2 C 0.95338 0.51509 0.95825 1.00000
  C3 C 0.95016 0.03796 0.52056 1.00000
  C4 C 0.45338 0.48491 0.04175 1.00000
  C5 C 0.04984 0.96204 0.47944 1.00000
  C6 C 0.45016 0.96204 0.47944 1.00000
  C7 C 0.54984 0.03796 0.52056 1.00000
  C8 C 0.54662 0.51509 0.95825 1.00000
  O1 O 0.44983 0.57199 0.15687 1.00000
  O2 O 0.62504 0.51504 0.34056 1.00000
  O3 O 0.43965 0.94124 0.86162 1.00000
  O4 O 0.05419 0.84220 0.37670 1.00000
  O5 O 0.87496 0.51504 0.34056 1.00000
  O6 O 0.75000 0.88738 0.19562 1.00000
  O7 O 0.61843 0.97337 0.44833 1.00000
  O8 O 0.88757 0.62618 0.01325 1.00000
  O9 O 0.94983 0.42801 0.84313 1.00000
  O10 O 0.75000 0.88199 0.82099 1.00000
  O11 O 0.05017 0.57199 0.15687 1.00000
  O12 O 0.93965 0.05876 0.13838 1.00000
  O13 O 0.55419 0.15780 0.62330 1.00000
  O14 O 0.38157 0.02663 0.55167 1.00000
  O15 O 0.38757 0.37382 0.98675 1.00000
  O16 O 0.11243 0.37382 0.98675 1.00000
  O17 O 0.11843 0.02663 0.55167 1.00000
  O18 O 0.06035 0.94124 0.86162 1.00000
  O19 O 0.25000 0.11262 0.80438 1.00000
  O20 O 0.94581 0.15780 0.62330 1.00000
  O21 O 0.12504 0.48496 0.65944 1.00000
  O22 O 0.55017 0.42801 0.84313 1.00000
  O23 O 0.61243 0.62618 0.01325 1.00000
  O24 O 0.25000 0.11801 0.17901 1.00000
  O25 O 0.88157 0.97337 0.44833 1.00000
  O26 O 0.56035 0.05876 0.13838 1.00000
  O27 O 0.44581 0.84220 0.37670 1.00000
  O28 O 0.37496 0.48496 0.65944 1.00000

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