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SrBe2F6

Alexandria ALEX

Alex-ID: agm078680242 · Space group: C2 (#5)

Basic Information

Formula
SrBe2F6
Alex-ID
agm078680242
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
132.68
ų
Cell a
5.8025
Å
Cell b
5.8025
Å
Cell c
5.8466
Å
α angle
73.91
°
β angle
106.09
°
γ angle
135.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrBe2F6
Sr
1.00 · 11.1%
Be
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-3.8007
eV/atom
Corrected total energy
-51.8715
eV
Raw total energy
-51.8715
eV

Electronic Structure

Indirect band gap
7.2670
eV
Direct band gap
7.3344
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0652
μB

Additional Information

Prototype ID

AB2C6_131_spg2

Decomposition

SrBeF4 BeF2

Computed at

2025-03-25 04:39:04

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: agm078680242).

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 agm078680242
data_agm078680242
_cell_length_a     5.80254
_cell_length_b     5.80254
_cell_length_c     5.84657
_cell_angle_alpha  73.91235
_cell_angle_beta   106.08765
_cell_angle_gamma  135.04522
_cell_volume       132.68336
_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 0.77004 0.77004 0.00000 1.00000
  Be1 Be 0.59852 0.10035 0.34701 1.00000
  Be2 Be 0.10035 0.59852 0.65299 1.00000
  F1 F 0.66226 0.93164 0.25762 1.00000
  F2 F 0.93164 0.66226 0.74238 1.00000
  F3 F 0.92814 0.47296 0.39359 1.00000
  F4 F 0.47296 0.92814 0.60641 1.00000
  F5 F 0.14079 0.37319 0.82954 1.00000
  F6 F 0.37319 0.14079 0.17046 1.00000
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