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Ba14SrLi

Alexandria ALEX

Alex-ID: agm005774654 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba14SrLi
Alex-ID
agm005774654
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
972.34
ų
Cell a
9.9252
Å
Cell b
9.9252
Å
Cell c
9.8705
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba14SrLi
Ba
14.00 · 87.5%
Sr
1.00 · 6.3%
Li
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-30.0004
eV
Raw total energy
-30.0004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.1994
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Ba15Sr Sr Li

Computed at

2023-07-18 23:10:33.684447

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: agm005774654).

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 agm005774654
data_agm005774654
_cell_length_a     9.92521
_cell_length_b     9.92521
_cell_length_c     9.87049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99983
_cell_volume       972.33977
_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 0.87500 0.87500 0.00000 1.00000
  Ba2 Ba 0.37500 0.37500 0.00000 1.00000
  Ba3 Ba 0.87501 0.37501 0.50000 1.00000
  Ba4 Ba 0.87500 0.37500 0.00000 1.00000
  Ba5 Ba 0.37501 0.87501 0.50000 1.00000
  Ba6 Ba 0.37500 0.87500 0.00000 1.00000
  Ba7 Ba 0.61942 0.13059 0.25947 1.00000
  Ba8 Ba 0.61942 0.13059 0.74053 1.00000
  Ba9 Ba 0.13059 0.61942 0.25947 1.00000
  Ba10 Ba 0.13059 0.61942 0.74053 1.00000
  Ba11 Ba 0.61943 0.61943 0.25945 1.00000
  Ba12 Ba 0.61943 0.61943 0.74055 1.00000
  Ba13 Ba 0.13058 0.13058 0.25947 1.00000
  Ba14 Ba 0.13058 0.13058 0.74053 1.00000
  Sr1 Sr 0.87500 0.87500 0.50000 1.00000
  Li1 Li 0.37496 0.37496 0.50000 1.00000
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