Navigation

HEAS Data Platform · Materials Science Database

Sr2LiYbUO6

Alexandria ALEX

Alex-ID: agm005228007 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Sr2LiYbUO6
Alex-ID
agm005228007
Elements
5
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
175.37
ų
Cell a
6.3540
Å
Cell b
6.3540
Å
Cell c
6.3540
Å
α angle
122.27
°
β angle
121.86
°
γ angle
86.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LiYbUO6
Sr
2.00 · 18.2%
Li
1.00 · 9.1%
Yb
1.00 · 9.1%
U
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2762
eV/atom
Formation energy
-3.0876
eV/atom
Corrected total energy
-81.8197
eV
Raw total energy
-77.6059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
14.2384
Total magnetisation
-0.8165
μB

Additional Information

Prototype ID

ABCD2E6_41_spg1

Decomposition

SrYb3O4 Sr4U2O9 Sr3Li7U2O12 Sr5U3O12 YbO

Computed at

2023-04-21 10:35:43.690854

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: agm005228007).

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 agm005228007
data_agm005228007
_cell_length_a     6.35405
_cell_length_b     6.35405
_cell_length_c     6.35405
_cell_angle_alpha  122.26545
_cell_angle_beta   121.86227
_cell_angle_gamma  86.46136
_cell_volume       175.37386
_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 0.31242 0.81242 0.50000 1.00000
  Sr2 Sr 0.68758 0.18758 0.50000 1.00000
  Li1 Li 0.00000 0.50000 0.50000 1.00000
  Yb1 Yb 0.50000 0.50000 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  O1 O 0.23700 0.23700 0.00000 1.00000
  O2 O 0.76300 0.76300 0.00000 1.00000
  O3 O 0.24874 0.75826 0.00700 1.00000
  O4 O 0.75126 0.24174 0.99300 1.00000
  O5 O 0.75126 0.75826 0.50952 1.00000
  O6 O 0.24874 0.24174 0.49048 1.00000
Get direct link