Ca5U5O19

Alexandria ALEX

Alex-ID: agm008096463 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ca5U5O19

Alex-ID

agm008096463

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

399.31

Å³

Cell a

6.7779

Cell b

7.5179

Cell c

8.4741

α angle

98.51

β angle

97.58

γ angle

107.82

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca5U5O19

5.00 · 17.2%

19.00 · 65.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-3.7182

eV/atom

Corrected total energy

-268.4847

Raw total energy

-255.1412

Electronic Structure

Indirect band gap

0.0019

Direct band gap

0.0149

DOS at Fermi level

13.4700

Total magnetisation

2.0985

μB

Additional Information

Prototype ID

A5B5C19_1_spg1

Decomposition

Ca5U5O19

Computed at

2024-10-31 09:32:27.597415

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: agm008096463).

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 agm008096463
data_agm008096463
_cell_length_a     6.77794
_cell_length_b     7.51793
_cell_length_c     8.47414
_cell_angle_alpha  98.51157
_cell_angle_beta   97.57814
_cell_angle_gamma  107.81561
_cell_volume       399.31202
_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
  Ca1 Ca 0.80280 0.10316 0.60327 1.00000
  Ca2 Ca 0.38290 0.29703 0.79828 1.00000
  Ca3 Ca 0.60852 0.70505 0.20546 1.00000
  Ca4 Ca 0.99806 0.49992 0.99516 1.00000
  Ca5 Ca 0.20663 0.90958 0.38897 1.00000
  U1 U 0.77829 0.59633 0.60089 1.00000
  U2 U 0.60419 0.20487 0.19724 1.00000
  U3 U 0.00069 0.00607 0.99815 1.00000
  U4 U 0.41157 0.80640 0.81483 1.00000
  U5 U 0.20173 0.38764 0.39129 1.00000
  O1 O 0.33746 0.04911 0.95723 1.00000
  O2 O 0.42797 0.97543 0.65413 1.00000
  O3 O 0.03689 0.20938 0.86331 1.00000
  O4 O 0.71802 0.39143 0.73119 1.00000
  O5 O 0.15465 0.18603 0.52682 1.00000
  O6 O 0.36550 0.60625 0.95137 1.00000
  O7 O 0.94876 0.26198 0.16712 1.00000
  O8 O 0.90549 0.39901 0.46191 1.00000
  O9 O 0.74852 0.84938 0.77046 1.00000
  O10 O 0.54500 0.44715 0.36805 1.00000
  O11 O 0.40384 0.56152 0.62676 1.00000
  O12 O 0.25651 0.14164 0.22865 1.00000
  O13 O 0.06670 0.71644 0.78669 1.00000
  O14 O 0.64028 0.40201 0.06420 1.00000
  O15 O 0.86270 0.79490 0.46691 1.00000
  O16 O 0.24874 0.61406 0.28543 1.00000
  O17 O 0.96089 0.79279 0.11864 1.00000
  O18 O 0.57790 0.01766 0.34303 1.00000
  O19 O 0.66268 0.95543 0.04280 1.00000

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