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SeF

Alexandria ALEX

Alex-ID: agm004444744 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
SeF
Alex-ID
agm004444744
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
444.28
ų
Cell a
7.7990
Å
Cell b
6.6590
Å
Cell c
8.5547
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SeF
Se
8.00 · 50.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1631
eV/atom
Formation energy
-1.1455
eV/atom
Corrected total energy
-57.6177
eV
Raw total energy
-57.6177
eV

Electronic Structure

Indirect band gap
2.5985
eV
Direct band gap
2.6928
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2809_spg19

Decomposition

SeF4 Se

Computed at

2022-05-30 06:11:52.228039

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: agm004444744).

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 agm004444744
data_agm004444744
_cell_length_a     7.79900
_cell_length_b     6.65904
_cell_length_c     8.55472
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       444.27912
_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
  Se1 Se 0.65683 0.74568 0.04047 1.00000
  Se2 Se 0.15683 0.75432 0.95953 1.00000
  Se3 Se 0.34317 0.24568 0.45953 1.00000
  Se4 Se 0.84317 0.25432 0.54047 1.00000
  Se5 Se 0.25264 0.45528 0.89799 1.00000
  Se6 Se 0.75264 0.04472 0.10201 1.00000
  Se7 Se 0.74736 0.95528 0.60201 1.00000
  Se8 Se 0.24736 0.54472 0.39799 1.00000
  F1 F 0.37927 0.37874 0.07146 1.00000
  F2 F 0.87927 0.12126 0.92854 1.00000
  F3 F 0.62073 0.87874 0.42854 1.00000
  F4 F 0.12073 0.62126 0.57146 1.00000
  F5 F 0.32910 0.92926 0.89640 1.00000
  F6 F 0.82910 0.57074 0.10360 1.00000
  F7 F 0.67090 0.42926 0.60360 1.00000
  F8 F 0.17089 0.07074 0.39640 1.00000
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