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Sr2LiZrCrO6

Alexandria ALEX

Alex-ID: agm005508648 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr2LiZrCrO6
Alex-ID
agm005508648
Elements
5
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
142.38
ų
Cell a
5.9759
Å
Cell b
5.8737
Å
Cell c
5.7119
Å
α angle
89.91
°
β angle
118.83
°
γ angle
120.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LiZrCrO6
Sr
2.00 · 18.2%
Li
1.00 · 9.1%
Zr
1.00 · 9.1%
Cr
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1511
eV/atom
Formation energy
-2.9436
eV/atom
Corrected total energy
-85.5936
eV
Raw total energy
-79.3668
eV

Electronic Structure

Indirect band gap
2.7479
eV
Direct band gap
2.8247
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9917
μB

Additional Information

Prototype ID

ABCD2E6_41_spg1

Decomposition

LiCrO2 SrO SrZrO3

Computed at

2023-03-15 11:33:47.863903

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: agm005508648).

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 agm005508648
data_agm005508648
_cell_length_a     5.97590
_cell_length_b     5.87374
_cell_length_c     5.71195
_cell_angle_alpha  89.90701
_cell_angle_beta   118.83325
_cell_angle_gamma  120.91110
_cell_volume       142.38326
_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 0.44286 0.28449 0.74262 1.00000
  Sr2 Sr 0.58333 0.83307 0.32815 1.00000
  Li1 Li 0.98660 0.40188 0.05893 1.00000
  Zr1 Zr 0.02585 0.53377 0.53909 1.00000
  Cr1 Cr 0.03074 0.00411 0.03170 1.00000
  O1 O 0.01067 0.21264 0.30366 1.00000
  O2 O 0.03845 0.82524 0.74260 1.00000
  O3 O 0.52496 0.24465 0.31494 1.00000
  O4 O 0.53431 0.77485 0.75690 1.00000
  O5 O 0.99198 0.68923 0.19876 1.00000
  O6 O 0.08026 0.31512 0.83979 1.00000
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