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H7SeF2

Alexandria ALEX

Alex-ID: agm006196288 · Space group: R-3m (#166)

Basic Information

Formula
H7SeF2
Alex-ID
agm006196288
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
83.04
ų
Cell a
5.6099
Å
Cell b
5.6092
Å
Cell c
4.4348
Å
α angle
129.03
°
β angle
50.96
°
γ angle
119.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7SeF2
H
7.00 · 70.0%
Se
1.00 · 10.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3686
eV/atom
Formation energy
-0.4464
eV/atom
Corrected total energy
-33.4739
eV
Raw total energy
-33.4739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_815_spg166

Decomposition

H7Se2F H9F HF

Computed at

2023-11-12 18:19:23

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: agm006196288).

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 agm006196288
data_agm006196288
_cell_length_a     5.60988
_cell_length_b     5.60915
_cell_length_c     4.43476
_cell_angle_alpha  129.03421
_cell_angle_beta   50.96370
_cell_angle_gamma  119.75420
_cell_volume       83.04022
_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
  H1 H 0.00066 0.77498 0.36315 1.00000
  H2 H 0.94582 0.93652 0.63038 1.00000
  H3 H 0.39248 0.38309 0.63023 1.00000
  H4 H 0.99976 0.32926 0.36312 1.00000
  H5 H 0.47320 0.85574 0.49697 1.00000
  H6 H 0.55407 0.32830 0.36309 1.00000
  H7 H 0.94682 0.38225 0.63034 1.00000
  Se1 Se 0.97329 0.35576 0.99674 1.00000
  F1 F 0.34749 0.98131 0.87426 1.00000
  F2 F 0.59879 0.73020 0.11987 1.00000
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