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Sr(BeBr3)2

Alexandria ALEX

Alex-ID: agm005809004 · Space group: C2/c (#15)

Basic Information

Formula
Sr(BeBr3)2
Alex-ID
agm005809004
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
582.30
ų
Cell a
6.5483
Å
Cell b
10.2606
Å
Cell c
10.2606
Å
α angle
81.53
°
β angle
113.21
°
γ angle
113.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(BeBr3)2
Sr
2.00 · 11.1%
Be
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0636
eV/atom
Formation energy
-1.3264
eV/atom
Corrected total energy
-62.2344
eV
Raw total energy
-62.2344
eV

Electronic Structure

Indirect band gap
4.5128
eV
Direct band gap
4.5128
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_966_spg15

Decomposition

BeBr2 SrBr2

Computed at

2023-07-06 11:54:31.605694

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: agm005809004).

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 agm005809004
data_agm005809004
_cell_length_a     6.54832
_cell_length_b     10.26062
_cell_length_c     10.26062
_cell_angle_alpha  81.53129
_cell_angle_beta   113.21025
_cell_angle_gamma  113.21026
_cell_volume       582.30335
_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 0.25000 0.74190 0.25810 1.00000
  Sr2 Sr 0.75000 0.25810 0.74190 1.00000
  Be1 Be 0.23747 0.36496 0.20239 1.00000
  Be2 Be 0.26253 0.79761 0.63504 1.00000
  Be3 Be 0.76253 0.63504 0.79761 1.00000
  Be4 Be 0.73747 0.20239 0.36496 1.00000
  Br1 Br 0.48010 0.27803 0.39757 1.00000
  Br2 Br 0.01990 0.60243 0.72197 1.00000
  Br3 Br 0.51990 0.72197 0.60243 1.00000
  Br4 Br 0.98010 0.39757 0.27803 1.00000
  Br5 Br 0.95142 0.15689 0.57323 1.00000
  Br6 Br 0.54858 0.42677 0.84311 1.00000
  Br7 Br 0.04858 0.84311 0.42677 1.00000
  Br8 Br 0.45142 0.57323 0.15689 1.00000
  Br9 Br 0.07267 0.21036 0.03772 1.00000
  Br10 Br 0.42733 0.96228 0.78964 1.00000
  Br11 Br 0.92733 0.78964 0.96228 1.00000
  Br12 Br 0.57267 0.03772 0.21036 1.00000
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