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Sr2UZnO6

Alexandria ALEX

Alex-ID: agm005276385 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sr2UZnO6
Alex-ID
agm005276385
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
285.79
ų
Cell a
5.9046
Å
Cell b
5.8504
Å
Cell c
10.1586
Å
α angle
54.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2UZnO6
Sr
4.00 · 20.0%
U
2.00 · 10.0%
Zn
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-3.1968
eV/atom
Corrected total energy
-155.3243
eV
Raw total energy
-146.8968
eV

Electronic Structure

Indirect band gap
1.7974
eV
Direct band gap
1.8201
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Sr2UO5 ZnO

Computed at

2023-05-08 13:25:17.321320

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: agm005276385).

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 agm005276385
data_agm005276385
_cell_length_a     5.90460
_cell_length_b     5.85041
_cell_length_c     10.15864
_cell_angle_alpha  54.52854
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.79384
_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
  Sr1 Sr 0.03792 0.24307 0.74806 1.00000
  Sr2 Sr 0.53792 0.75693 0.75194 1.00000
  Sr3 Sr 0.96208 0.75693 0.25194 1.00000
  Sr4 Sr 0.46208 0.24307 0.24806 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  O1 O 0.52220 0.67449 0.24611 1.00000
  O2 O 0.78310 0.83658 0.95655 1.00000
  O3 O 0.29270 0.75514 0.96031 1.00000
  O4 O 0.21690 0.16342 0.04345 1.00000
  O5 O 0.70730 0.24486 0.03969 1.00000
  O6 O 0.47780 0.32551 0.75389 1.00000
  O7 O 0.02220 0.32551 0.25389 1.00000
  O8 O 0.28310 0.16342 0.54345 1.00000
  O9 O 0.79270 0.24486 0.53969 1.00000
  O10 O 0.97780 0.67449 0.74611 1.00000
  O11 O 0.71690 0.83658 0.45655 1.00000
  O12 O 0.20730 0.75514 0.46031 1.00000
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