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H2(SeF)3

Alexandria ALEX

Alex-ID: agm005576544 · Space group: Cmcm (#63)

Basic Information

Formula
H2(SeF)3
Alex-ID
agm005576544
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
267.07
ų
Cell a
5.6429
Å
Cell b
5.6429
Å
Cell c
16.2734
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2(SeF)3
H
4.00 · 25.0%
Se
6.00 · 37.5%
F
6.00 · 37.5%

Energy & Stability

Energy above hull
0.6945
eV/atom
Formation energy
-0.5732
eV/atom
Corrected total energy
-51.5978
eV
Raw total energy
-51.5978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
7.6992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_254_spg63

Decomposition

SeF4 Se HF

Computed at

2023-06-10 12:51:34.024873

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: agm005576544).

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 agm005576544
data_agm005576544
_cell_length_a     5.64294
_cell_length_b     5.64294
_cell_length_c     16.27344
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.97680
_cell_volume       267.06837
_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 0.39119 0.60881 0.89611 1.00000
  H2 H 0.60881 0.39119 0.39611 1.00000
  H3 H 0.39119 0.60881 0.60389 1.00000
  H4 H 0.60881 0.39119 0.10389 1.00000
  Se1 Se 0.02901 0.97099 0.37871 1.00000
  Se2 Se 0.97099 0.02901 0.87871 1.00000
  Se3 Se 0.02901 0.97099 0.12129 1.00000
  Se4 Se 0.97099 0.02901 0.62129 1.00000
  Se5 Se 0.16816 0.83184 0.25000 1.00000
  Se6 Se 0.83184 0.16816 0.75000 1.00000
  F1 F 0.40265 0.59735 0.43250 1.00000
  F2 F 0.59735 0.40265 0.93250 1.00000
  F3 F 0.40265 0.59735 0.06750 1.00000
  F4 F 0.59735 0.40265 0.56750 1.00000
  F5 F 0.33936 0.66064 0.25000 1.00000
  F6 F 0.66064 0.33936 0.75000 1.00000
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