ZrU9O20

Alexandria ALEX

Alex-ID: agm005281901 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

ZrU9O20

Alex-ID

agm005281901

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

392.91

Å³

Cell a

6.6095

Cell b

7.6321

Cell c

8.5323

α angle

102.92

β angle

97.42

γ angle

106.78

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ZrU9O20

1.00 · 3.3%

9.00 · 30.0%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0252

eV/atom

Formation energy

-3.7344

eV/atom

Corrected total energy

-321.3385

Raw total energy

-307.2927

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0027

DOS at Fermi level

49.5908

Total magnetisation

18.0091

μB

Additional Information

Prototype ID

AB9C20_1_spg2

Decomposition

UO2 ZrO2

Computed at

2023-05-14 08:36:49.093298

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: agm005281901).

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 agm005281901
data_agm005281901
_cell_length_a     6.60947
_cell_length_b     7.63215
_cell_length_c     8.53229
_cell_angle_alpha  102.91524
_cell_angle_beta   97.42263
_cell_angle_gamma  106.77848
_cell_volume       392.90999
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  U1 U 0.00000 0.50000 0.00000 1.00000
  U2 U 0.40043 0.80133 0.80102 1.00000
  U3 U 0.39843 0.29876 0.80075 1.00000
  U4 U 0.80120 0.10002 0.60201 1.00000
  U5 U 0.80099 0.60149 0.60183 1.00000
  U6 U 0.19901 0.39851 0.39817 1.00000
  U7 U 0.19880 0.89998 0.39799 1.00000
  U8 U 0.60157 0.70124 0.19925 1.00000
  U9 U 0.59957 0.19867 0.19898 1.00000
  O1 O 0.34195 0.07253 0.95169 1.00000
  O2 O 0.34916 0.57544 0.94939 1.00000
  O3 O 0.05022 0.21976 0.85408 1.00000
  O4 O 0.04970 0.73213 0.85427 1.00000
  O5 O 0.45016 0.52568 0.65026 1.00000
  O6 O 0.45142 0.02504 0.65090 1.00000
  O7 O 0.75277 0.37564 0.75128 1.00000
  O8 O 0.75703 0.87884 0.75717 1.00000
  O9 O 0.14974 0.67525 0.54985 1.00000
  O10 O 0.15101 0.17491 0.54995 1.00000
  O11 O 0.85026 0.32475 0.45015 1.00000
  O12 O 0.54984 0.47432 0.34974 1.00000
  O13 O 0.54858 0.97496 0.34910 1.00000
  O14 O 0.84899 0.82509 0.45005 1.00000
  O15 O 0.24297 0.12116 0.24283 1.00000
  O16 O 0.24723 0.62436 0.24872 1.00000
  O17 O 0.65084 0.42456 0.05061 1.00000
  O18 O 0.65805 0.92747 0.04831 1.00000
  O19 O 0.95030 0.26787 0.14573 1.00000
  O20 O 0.94978 0.78024 0.14592 1.00000

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