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Sr8Li4O

Alexandria ALEX

Alex-ID: agm097820195 · Space group: Cm (#8)

Basic Information

Formula
Sr8Li4O
Alex-ID
agm097820195
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
534.36
ų
Cell a
4.4078
Å
Cell b
11.5375
Å
Cell c
11.9873
Å
α angle
61.24
°
β angle
90.63
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Li4O
Sr
8.00 · 61.5%
Li
4.00 · 30.8%
O
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-0.3877
eV/atom
Corrected total energy
-31.1691
eV
Raw total energy
-30.4668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
9.4072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1952_spg8

Decomposition

Li2O Sr Li

Computed at

2025-06-16 12:08:55

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: agm097820195).

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 agm097820195
data_agm097820195
_cell_length_a     4.40778
_cell_length_b     11.53754
_cell_length_c     11.98731
_cell_angle_alpha  61.23722
_cell_angle_beta   90.62538
_cell_angle_gamma  89.97228
_cell_volume       534.35617
_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 0.37285 0.08826 0.13727 1.00000
  Sr2 Sr 0.37297 0.69836 0.13716 1.00000
  Sr3 Sr 0.94364 0.77372 0.76609 1.00000
  Sr4 Sr 0.35747 0.19523 0.53166 1.00000
  Sr5 Sr 0.38756 0.71106 0.50094 1.00000
  Sr6 Sr 0.89095 0.37143 0.18110 1.00000
  Sr7 Sr 0.94456 0.38306 0.76507 1.00000
  Sr8 Sr 0.69339 0.01427 0.89479 1.00000
  Li1 Li 0.82726 0.84455 0.23480 1.00000
  Li2 Li 0.42856 0.50258 0.91631 1.00000
  Li3 Li 0.87412 0.50473 0.41466 1.00000
  Li4 Li 0.87391 0.00350 0.41481 1.00000
  O1 O 0.53277 0.90923 0.10535 1.00000
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