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Sr2Be

Alexandria ALEX

Alex-ID: agm005504122 · Space group: P-62m (#189)

Basic Information

Formula
Sr2Be
Alex-ID
agm005504122
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
316.13
ų
Cell a
8.3944
Å
Cell b
8.3944
Å
Cell c
5.1803
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Be
Sr
6.00 · 66.7%
Be
3.00 · 33.3%

Energy & Stability

Energy above hull
0.4314
eV/atom
Formation energy
0.4120
eV/atom
Corrected total energy
-17.6077
eV
Raw total energy
-17.6077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.6445
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2_6_spg189

Decomposition

SrBe13 Sr

Computed at

2023-03-19 12:00:50.447064

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: agm005504122).

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 agm005504122
data_agm005504122
_cell_length_a     8.39442
_cell_length_b     8.39442
_cell_length_c     5.18033
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       316.13286
_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 0.25976 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.25976 0.00000 1.00000
  Sr3 Sr 0.74024 0.74024 0.00000 1.00000
  Sr4 Sr 0.59372 0.00000 0.50000 1.00000
  Sr5 Sr 0.00000 0.59372 0.50000 1.00000
  Sr6 Sr 0.40628 0.40628 0.50000 1.00000
  Be1 Be 0.33333 0.66667 0.00000 1.00000
  Be2 Be 0.66667 0.33333 0.00000 1.00000
  Be3 Be 0.00000 0.00000 0.50000 1.00000
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