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SrAs2F8

Alexandria ALEX

Alex-ID: agm003524656 · Space group: C2/m (#12)

Basic Information

Formula
SrAs2F8
Alex-ID
agm003524656
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.96
ų
Cell a
5.0351
Å
Cell b
6.4147
Å
Cell c
6.4147
Å
α angle
71.07
°
β angle
96.68
°
γ angle
96.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAs2F8
Sr
1.00 · 9.1%
As
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-2.8778
eV/atom
Corrected total energy
-54.0086
eV
Raw total energy
-54.0086
eV

Electronic Structure

Indirect band gap
4.8290
eV
Direct band gap
4.8437
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_553_spg12

Decomposition

AsF3 SrF2

Computed at

2022-03-15 05:53:47.876933

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: agm003524656).

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 agm003524656
data_agm003524656
_cell_length_a     5.03507
_cell_length_b     6.41473
_cell_length_c     6.41473
_cell_angle_alpha  71.06681
_cell_angle_beta   96.68481
_cell_angle_gamma  96.68481
_cell_volume       193.96197
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.53526 0.71005 0.71005 1.00000
  As2 As 0.46474 0.28995 0.28995 1.00000
  F1 F 0.25364 0.36646 0.02465 1.00000
  F2 F 0.74636 0.97535 0.63354 1.00000
  F3 F 0.35179 0.87364 0.87364 1.00000
  F4 F 0.64821 0.12636 0.12636 1.00000
  F5 F 0.25364 0.02465 0.36646 1.00000
  F6 F 0.74636 0.63354 0.97535 1.00000
  F7 F 0.77845 0.59331 0.59331 1.00000
  F8 F 0.22155 0.40669 0.40669 1.00000
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