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Sr2BeSi

Alexandria ALEX

Alex-ID: agm002801427 · Space group: I-42d (#122)

Basic Information

Formula
Sr2BeSi
Alex-ID
agm002801427
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
286.47
ų
Cell a
5.4985
Å
Cell b
5.4985
Å
Cell c
10.2422
Å
α angle
74.43
°
β angle
74.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2BeSi
Sr
4.00 · 50.0%
Si
2.00 · 25.0%
Be
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0533
eV/atom
Formation energy
0.7677
eV/atom
Corrected total energy
-18.9152
eV
Raw total energy
-18.9152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.5071
Total magnetisation
0.8943
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Sr5Si3 Sr2Si SrBe13

Computed at

2017-03-18 11:30:14

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: agm002801427).

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 agm002801427
data_agm002801427
_cell_length_a     5.49846
_cell_length_b     5.49846
_cell_length_c     10.24219
_cell_angle_alpha  74.42962
_cell_angle_beta   74.42962
_cell_angle_gamma  90.00000
_cell_volume       286.47434
_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 0.62639 0.12500 0.25000 1.00000
  Sr2 Sr 0.12361 0.62500 0.25000 1.00000
  Sr3 Sr 0.37500 0.37361 0.75000 1.00000
  Sr4 Sr 0.87500 0.87639 0.75000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.75000 0.25000 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
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