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Sr2BeF6

Alexandria ALEX

Alex-ID: agm005771329 · Space group: P2_1/c (#14)

Basic Information

Formula
Sr2BeF6
Alex-ID
agm005771329
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
252.95
ų
Cell a
6.2952
Å
Cell b
5.3443
Å
Cell c
7.5318
Å
α angle
93.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2BeF6
Sr
4.00 · 22.2%
Be
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1447
eV/atom
Formation energy
-3.9054
eV/atom
Corrected total energy
-101.5539
eV
Raw total energy
-101.5539
eV

Electronic Structure

Indirect band gap
7.1045
eV
Direct band gap
7.1201
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

AB2C6_807_spg14

Decomposition

SrBeF4 SrF2

Computed at

2023-07-06 11:47:30.804728

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: agm005771329).

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 agm005771329
data_agm005771329
_cell_length_a     6.29521
_cell_length_b     5.34434
_cell_length_c     7.53182
_cell_angle_alpha  93.39321
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.95443
_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 0.59863 0.03415 0.25685 1.00000
  Sr2 Sr 0.09863 0.46585 0.24315 1.00000
  Sr3 Sr 0.90137 0.53415 0.75685 1.00000
  Sr4 Sr 0.40137 0.96585 0.74315 1.00000
  Be1 Be 0.50001 0.50000 0.00000 1.00000
  Be2 Be 0.99998 0.99999 0.50001 1.00000
  F1 F 0.02973 0.09578 0.71803 1.00000
  F2 F 0.27418 0.14597 0.44368 1.00000
  F3 F 0.36282 0.22063 0.03997 1.00000
  F4 F 0.86282 0.27937 0.46003 1.00000
  F5 F 0.77417 0.35404 0.05632 1.00000
  F6 F 0.52973 0.40422 0.78197 1.00000
  F7 F 0.97027 0.90422 0.28197 1.00000
  F8 F 0.72584 0.85404 0.55631 1.00000
  F9 F 0.63718 0.77938 0.96003 1.00000
  F10 F 0.13718 0.72062 0.53997 1.00000
  F11 F 0.22583 0.64597 0.94368 1.00000
  F12 F 0.47027 0.59578 0.21803 1.00000
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