Navigation

HEAS Data Platform · Materials Science Database

Sr2UNiO6

Alexandria ALEX

Alex-ID: agm005277014 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sr2UNiO6
Alex-ID
agm005277014
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
279.79
ų
Cell a
5.8475
Å
Cell b
5.8187
Å
Cell c
10.0487
Å
α angle
54.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2UNiO6
Sr
4.00 · 20.0%
U
2.00 · 10.0%
Ni
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-3.0452
eV/atom
Corrected total energy
-161.3043
eV
Raw total energy
-148.5489
eV

Electronic Structure

Indirect band gap
1.6538
eV
Direct band gap
1.6738
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9997
μB

Additional Information

Prototype ID

ABC2D6_71_spg2

Decomposition

Sr2UO5 NiO

Computed at

2023-05-08 12:29:52.476544

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: agm005277014).

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 agm005277014
data_agm005277014
_cell_length_a     5.84750
_cell_length_b     5.81870
_cell_length_c     10.04875
_cell_angle_alpha  54.91775
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.79247
_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 0.53364 0.74029 0.75189 1.00000
  Sr2 Sr 0.96636 0.74029 0.25189 1.00000
  Sr3 Sr 0.46636 0.25971 0.24811 1.00000
  Sr4 Sr 0.03364 0.25971 0.74811 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  O1 O 0.51783 0.82575 0.24831 1.00000
  O2 O 0.21286 0.32121 0.46265 1.00000
  O3 O 0.28267 0.74698 0.54012 1.00000
  O4 O 0.21733 0.74698 0.04012 1.00000
  O5 O 0.71286 0.67879 0.03735 1.00000
  O6 O 0.28714 0.32121 0.96265 1.00000
  O7 O 0.48217 0.17425 0.75169 1.00000
  O8 O 0.98217 0.82575 0.74831 1.00000
  O9 O 0.71733 0.25302 0.45988 1.00000
  O10 O 0.78714 0.67879 0.53735 1.00000
  O11 O 0.78267 0.25302 0.95988 1.00000
  O12 O 0.01783 0.17425 0.25169 1.00000
Get direct link