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Sr(SeF4)2

Alexandria ALEX

Alex-ID: agm005996624 · Space group: P-1 (#2)

Basic Information

Formula
Sr(SeF4)2
Alex-ID
agm005996624
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
193.54
ų
Cell a
5.6828
Å
Cell b
5.9839
Å
Cell c
7.5176
Å
α angle
128.97
°
β angle
90.53
°
γ angle
79.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(SeF4)2
Sr
1.00 · 9.1%
Se
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-2.4833
eV/atom
Corrected total energy
-47.3515
eV
Raw total energy
-47.3515
eV

Electronic Structure

Indirect band gap
2.2332
eV
Direct band gap
2.4427
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1712_spg2

Decomposition

SeF4 Se SrF2

Computed at

2023-10-17 07:12:00.210763

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: agm005996624).

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 agm005996624
data_agm005996624
_cell_length_a     5.68280
_cell_length_b     5.98391
_cell_length_c     7.51762
_cell_angle_alpha  128.96865
_cell_angle_beta   90.52798
_cell_angle_gamma  79.47889
_cell_volume       193.54143
_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 0.99999 1.00000
  Se1 Se 0.26217 0.10802 0.55338 1.00000
  Se2 Se 0.73783 0.89198 0.44660 1.00000
  F1 F 0.22824 0.71320 0.34710 1.00000
  F2 F 0.77176 0.28680 0.65286 1.00000
  F3 F 0.74232 0.90247 0.19384 1.00000
  F4 F 0.25379 0.12462 0.30364 1.00000
  F5 F 0.28781 0.52061 0.76756 1.00000
  F6 F 0.25768 0.09754 0.80615 1.00000
  F7 F 0.74621 0.87538 0.69634 1.00000
  F8 F 0.71219 0.47939 0.23244 1.00000
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