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BaSrLi

Alexandria ALEX

Alex-ID: agm013391256 · Space group: Cmcm (#63)

Basic Information

Formula
BaSrLi
Alex-ID
agm013391256
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
281.90
ų
Cell a
12.0277
Å
Cell b
12.0277
Å
Cell c
5.0426
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrLi
Ba
2.00 · 33.3%
Sr
2.00 · 33.3%
Li
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
0.0327
eV/atom
Corrected total energy
-10.8561
eV
Raw total energy
-10.8561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
7.5839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_431_spg11

Decomposition

Ba15Sr Sr Li

Computed at

2025-04-16 20:02:39

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: agm013391256).

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 agm013391256
data_agm013391256
_cell_length_a     12.02770
_cell_length_b     12.02770
_cell_length_c     5.04261
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.26722
_cell_volume       281.90075
_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 0.19484 0.80516 0.75000 1.00000
  Ba2 Ba 0.80516 0.19484 0.25000 1.00000
  Sr1 Sr 0.41791 0.58209 0.75000 1.00000
  Sr2 Sr 0.58209 0.41791 0.25000 1.00000
  Li1 Li 0.03439 0.96561 0.75000 1.00000
  Li2 Li 0.96561 0.03439 0.25000 1.00000
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