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Sr2LiCuBrO2

Alexandria ALEX

Alex-ID: agm005287076 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Sr2LiCuBrO2
Alex-ID
agm005287076
Elements
5
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
153.52
ų
Cell a
4.2424
Å
Cell b
4.2424
Å
Cell c
10.2124
Å
α angle
77.34
°
β angle
77.34
°
γ angle
59.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LiCuBrO2
Sr
2.00 · 28.6%
Li
1.00 · 14.3%
Cu
1.00 · 14.3%
Br
1.00 · 14.3%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3540
eV/atom
Formation energy
-1.8747
eV/atom
Corrected total energy
-34.1651
eV
Raw total energy
-32.7605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2355
eV
DOS at Fermi level
2.1224
Total magnetisation
0.9099
μB

Additional Information

Prototype ID

ABCD2E2_22_spg8

Decomposition

Sr2Br2O Li2O SrO Cu

Computed at

2023-04-20 23:39:02.142288

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: agm005287076).

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 agm005287076
data_agm005287076
_cell_length_a     4.24244
_cell_length_b     4.24244
_cell_length_c     10.21238
_cell_angle_alpha  77.33995
_cell_angle_beta   77.33995
_cell_angle_gamma  59.68175
_cell_volume       153.51882
_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 0.22264 0.22264 0.27974 1.00000
  Sr2 Sr 0.74848 0.74848 0.67430 1.00000
  Li1 Li 0.34191 0.34191 0.88693 1.00000
  Cu1 Cu 0.47868 0.47868 0.49663 1.00000
  Br1 Br 0.97667 0.97667 0.98305 1.00000
  O1 O 0.40843 0.40843 0.69627 1.00000
  O2 O 0.54505 0.54505 0.30808 1.00000
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