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SeClF

Alexandria ALEX

Alex-ID: agm005607897 · Space group: P1 (#1)

Basic Information

Formula
SeClF
Alex-ID
agm005607897
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
179.06
ų
Cell a
5.3160
Å
Cell b
7.4415
Å
Cell c
6.2210
Å
α angle
70.72
°
β angle
95.52
°
γ angle
55.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SeClF
Se
2.00 · 33.3%
Cl
2.00 · 33.3%
F
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0943
eV/atom
Formation energy
-1.1189
eV/atom
Corrected total energy
-19.0437
eV
Raw total energy
-19.0437
eV

Electronic Structure

Indirect band gap
1.5522
eV
Direct band gap
1.5715
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4879_spg1

Decomposition

SeCl4 Se SeF4

Computed at

2023-06-19 10:13:10.541656

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: agm005607897).

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 agm005607897
data_agm005607897
_cell_length_a     5.31599
_cell_length_b     7.44148
_cell_length_c     6.22098
_cell_angle_alpha  70.71733
_cell_angle_beta   95.52373
_cell_angle_gamma  55.76379
_cell_volume       179.05643
_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 0.96282 0.90949 0.99136 1.00000
  Se2 Se 0.82238 0.79025 0.32457 1.00000
  Cl1 Cl 0.79529 0.63798 0.03067 1.00000
  Cl2 Cl 0.27680 0.42233 0.60652 1.00000
  F1 F 0.07573 0.08096 0.06447 1.00000
  F2 F 0.87001 0.95065 0.47476 1.00000
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