Ce6U4O19

Alexandria ALEX

Alex-ID: agm009104441 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Ce6U4O19

Alex-ID

agm009104441

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

409.54

Å³

Cell a

10.2077

Cell b

10.2077

Cell c

6.7029

α angle

83.84

β angle

96.16

γ angle

38.35

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce6U4O19

6.00 · 20.7%

4.00 · 13.8%

19.00 · 65.5%

Energy & Stability

Energy above hull

0.0221

eV/atom

Formation energy

-3.8715

eV/atom

Corrected total energy

-287.2359

Raw total energy

-273.8924

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0078

DOS at Fermi level

45.6620

Total magnetisation

10.0704

μB

Additional Information

Prototype ID

A4B6C19_6_spg8

Decomposition

CeUO4 Ce2U3O10 Ce6UO12

Computed at

2024-12-22 20:11:18

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: agm009104441).

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 agm009104441
data_agm009104441
_cell_length_a     10.20768
_cell_length_b     10.20768
_cell_length_c     6.70290
_cell_angle_alpha  83.83754
_cell_angle_beta   96.16246
_cell_angle_gamma  38.34947
_cell_volume       409.54151
_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
  Ce1 Ce 0.02284 0.97716 0.00360 1.00000
  Ce2 Ce 0.49625 0.50375 0.47778 1.00000
  Ce3 Ce 0.90005 0.90085 0.50010 1.00000
  Ce4 Ce 0.38737 0.39599 0.00452 1.00000
  Ce5 Ce 0.09915 0.09995 0.50010 1.00000
  Ce6 Ce 0.60401 0.61263 0.00452 1.00000
  U1 U 0.19381 0.20306 0.00053 1.00000
  U2 U 0.29964 0.29992 0.50400 1.00000
  U3 U 0.70008 0.70036 0.50400 1.00000
  U4 U 0.79694 0.80619 0.00053 1.00000
  O1 O 0.01637 0.76882 0.87853 1.00000
  O2 O 0.41923 0.16870 0.87347 1.00000
  O3 O 0.83130 0.58077 0.87347 1.00000
  O4 O 0.51422 0.27161 0.37608 1.00000
  O5 O 0.29489 0.50587 0.63626 1.00000
  O6 O 0.92744 0.67334 0.37461 1.00000
  O7 O 0.23118 0.98363 0.87853 1.00000
  O8 O 0.66245 0.92863 0.62776 1.00000
  O9 O 0.32666 0.07256 0.37461 1.00000
  O10 O 0.07137 0.33755 0.62776 1.00000
  O11 O 0.76472 0.03601 0.10538 1.00000
  O12 O 0.72839 0.48578 0.37608 1.00000
  O13 O 0.49413 0.70511 0.63626 1.00000
  O14 O 0.16672 0.42165 0.13286 1.00000
  O15 O 0.12651 0.87349 0.37276 1.00000
  O16 O 0.57835 0.83328 0.13286 1.00000
  O17 O 0.86185 0.13815 0.63906 1.00000
  O18 O 0.96399 0.23528 0.10538 1.00000
  O19 O 0.39411 0.60589 0.10483 1.00000

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