Navigation

HEAS Data Platform · Materials Science Database

SeF

Alexandria ALEX

Alex-ID: agm004444745 · Space group: Pmn2_1 (#31)

Basic Information

Formula
SeF
Alex-ID
agm004444745
Elements
2
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
316.70
ų
Cell a
8.1514
Å
Cell b
4.6161
Å
Cell c
8.4168
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SeF
Se
6.00 · 50.0%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2832
eV/atom
Formation energy
-1.0255
eV/atom
Corrected total energy
-41.7726
eV
Raw total energy
-41.7726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
5.8843
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

AB_2780_spg31

Decomposition

SeF4 Se

Computed at

2022-05-30 05:25:06.902800

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: agm004444745).

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 agm004444745
data_agm004444745
_cell_length_a     8.15136
_cell_length_b     4.61608
_cell_length_c     8.41676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.70001
_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 0.72991 0.76080 0.27218 1.00000
  Se2 Se 0.77009 0.23920 0.77218 1.00000
  Se3 Se 0.27009 0.76080 0.27218 1.00000
  Se4 Se 0.22991 0.23920 0.77218 1.00000
  Se5 Se 0.00000 0.24077 0.60417 1.00000
  Se6 Se 0.50000 0.75923 0.10417 1.00000
  F1 F 0.75045 0.62867 0.79846 1.00000
  F2 F 0.74955 0.37133 0.29846 1.00000
  F3 F 0.24955 0.62867 0.79846 1.00000
  F4 F 0.25045 0.37133 0.29846 1.00000
  F5 F 0.00000 0.77545 0.25655 1.00000
  F6 F 0.50000 0.22455 0.75655 1.00000
Get direct link