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Sr2UCoO6

Alexandria ALEX

Alex-ID: agm005241263 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sr2UCoO6
Alex-ID
agm005241263
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
283.02
ų
Cell a
5.8757
Å
Cell b
5.8326
Å
Cell c
10.0682
Å
α angle
55.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2UCoO6
Sr
4.00 · 20.0%
U
2.00 · 10.0%
Co
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-3.1284
eV/atom
Corrected total energy
-165.6487
eV
Raw total energy
-153.4732
eV

Electronic Structure

Indirect band gap
1.4198
eV
Direct band gap
1.4251
eV
DOS at Fermi level
-0.0001
Total magnetisation
5.9872
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Sr3U2(CoO4)3 Sr3UO6

Computed at

2023-05-08 11:11:36.439354

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: agm005241263).

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 agm005241263
data_agm005241263
_cell_length_a     5.87571
_cell_length_b     5.83257
_cell_length_c     10.06816
_cell_angle_alpha  55.10934
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.01789
_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 0.53667 0.73749 0.75274 1.00000
  Sr2 Sr 0.96333 0.73749 0.25274 1.00000
  Sr3 Sr 0.46333 0.26251 0.24726 1.00000
  Sr4 Sr 0.03667 0.26251 0.74726 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  O1 O 0.71789 0.25274 0.45759 1.00000
  O2 O 0.21789 0.74726 0.04241 1.00000
  O3 O 0.28211 0.74726 0.54241 1.00000
  O4 O 0.78211 0.25274 0.95759 1.00000
  O5 O 0.78950 0.67639 0.53861 1.00000
  O6 O 0.28950 0.32361 0.96139 1.00000
  O7 O 0.21050 0.32361 0.46139 1.00000
  O8 O 0.71050 0.67639 0.03861 1.00000
  O9 O 0.52036 0.82962 0.24722 1.00000
  O10 O 0.02036 0.17038 0.25278 1.00000
  O11 O 0.97964 0.82962 0.74722 1.00000
  O12 O 0.47964 0.17038 0.75278 1.00000
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