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Sr2Li6Be

Alexandria ALEX

Alex-ID: agm097909683 · Space group: P4/mmm (#123)

Basic Information

Formula
Sr2Li6Be
Alex-ID
agm097909683
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
235.10
ų
Cell a
5.0461
Å
Cell b
5.0461
Å
Cell c
9.2327
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Li6Be
Sr
2.00 · 22.2%
Li
6.00 · 66.7%
Be
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1852
eV/atom
Formation energy
0.1787
eV/atom
Corrected total energy
-16.9795
eV
Raw total energy
-16.9795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Sr Li SrBe13

Computed at

2025-04-07 00:52:41

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: agm097909683).

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 agm097909683
data_agm097909683
_cell_length_a     5.04615
_cell_length_b     5.04615
_cell_length_c     9.23274
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.09874
_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 0.00000 0.00000 0.72889 1.00000
  Sr2 Sr 0.00000 0.00000 0.27111 1.00000
  Li1 Li 0.50000 0.50000 0.77834 1.00000
  Li2 Li 0.50000 0.50000 0.22166 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Li4 Li 0.50000 0.00000 0.00000 1.00000
  Li5 Li 0.00000 0.50000 0.50000 1.00000
  Li6 Li 0.00000 0.50000 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
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