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BaSr2UO6

Alexandria ALEX

Alex-ID: agm005284164 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
BaSr2UO6
Alex-ID
agm005284164
Elements
4
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
345.20
ų
Cell a
6.3391
Å
Cell b
6.1730
Å
Cell c
10.7640
Å
α angle
55.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr2UO6
Ba
2.00 · 10.0%
Sr
4.00 · 20.0%
U
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-3.5153
eV/atom
Corrected total energy
-162.9843
eV
Raw total energy
-154.5568
eV

Electronic Structure

Indirect band gap
2.2167
eV
Direct band gap
2.2370
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

Ba2SrUO6 Sr3UO6

Computed at

2023-05-08 12:46:54.259317

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: agm005284164).

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 agm005284164
data_agm005284164
_cell_length_a     6.33908
_cell_length_b     6.17300
_cell_length_c     10.76395
_cell_angle_alpha  55.03969
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.19899
_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
  Ba1 Ba 0.78670 0.75979 0.75008 1.00000
  Ba2 Ba 0.21330 0.75979 0.25008 1.00000
  Sr1 Sr 0.75391 0.50179 0.49812 1.00000
  Sr2 Sr 0.24609 0.50179 0.99812 1.00000
  Sr3 Sr 0.70044 0.24268 0.24182 1.00000
  Sr4 Sr 0.29956 0.24268 0.74182 1.00000
  U1 U 0.75070 0.99901 0.00096 1.00000
  U2 U 0.24930 0.99901 0.50096 1.00000
  O1 O 0.50924 0.12769 0.56535 1.00000
  O2 O 0.49076 0.12769 0.06535 1.00000
  O3 O 0.97331 0.89528 0.43426 1.00000
  O4 O 0.02669 0.89528 0.93426 1.00000
  O5 O 0.43966 0.77327 0.45785 1.00000
  O6 O 0.56034 0.77327 0.95785 1.00000
  O7 O 0.07073 0.22458 0.55199 1.00000
  O8 O 0.92927 0.22458 0.05199 1.00000
  O9 O 0.30421 0.31642 0.27481 1.00000
  O10 O 0.69579 0.31642 0.77481 1.00000
  O11 O 0.20962 0.65951 0.72477 1.00000
  O12 O 0.79038 0.65951 0.22477 1.00000
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