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Ba3(Sr4Li)2

Alexandria ALEX

Alex-ID: agm005644503 · Space group: P2/m (#10)

Basic Information

Formula
Ba3(Sr4Li)2
Alex-ID
agm005644503
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
670.62
ų
Cell a
6.5699
Å
Cell b
8.4291
Å
Cell c
12.2536
Å
α angle
81.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(Sr4Li)2
Ba
3.00 · 23.1%
Sr
8.00 · 61.5%
Li
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
0.0498
eV/atom
Corrected total energy
-22.4651
eV
Raw total energy
-22.4651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
14.3644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_223_spg10

Decomposition

Ba15Sr Sr Li

Computed at

2023-06-16 00:44:29.049955

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: agm005644503).

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 agm005644503
data_agm005644503
_cell_length_a     6.56994
_cell_length_b     8.42910
_cell_length_c     12.25356
_cell_angle_alpha  81.21480
_cell_angle_beta   90.00399
_cell_angle_gamma  90.00061
_cell_volume       670.62405
_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 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00001 0.26349 0.08101 1.00000
  Ba3 Ba 0.99999 0.73651 0.91899 1.00000
  Sr1 Sr 0.00006 0.29506 0.41829 1.00000
  Sr2 Sr 0.99994 0.70494 0.58171 1.00000
  Sr3 Sr 0.00003 0.78624 0.25165 1.00000
  Sr4 Sr 0.99997 0.21376 0.74835 1.00000
  Sr5 Sr 0.49995 0.95236 0.66812 1.00000
  Sr6 Sr 0.49998 0.47827 0.82048 1.00000
  Sr7 Sr 0.50002 0.52173 0.17952 1.00000
  Sr8 Sr 0.50005 0.04764 0.33188 1.00000
  Li1 Li 0.49994 0.65325 0.44639 1.00000
  Li2 Li 0.50006 0.34675 0.55361 1.00000
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