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Sb2F13

Alexandria ALEX

Alex-ID: agm005290983 · Space group: P-1 (#2)

Basic Information

Formula
Sb2F13
Alex-ID
agm005290983
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
270.56
ų
Cell a
5.7340
Å
Cell b
7.2619
Å
Cell c
6.8680
Å
α angle
107.39
°
β angle
94.76
°
γ angle
94.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2F13
Sb
2.00 · 13.3%
F
13.00 · 86.7%

Energy & Stability

Energy above hull
0.2067
eV/atom
Formation energy
-1.9471
eV/atom
Corrected total energy
-55.9191
eV
Raw total energy
-55.9191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_128_spg2

Decomposition

Sb2F13

Computed at

2023-05-07 02:12:18.585156

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: agm005290983).

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 agm005290983
data_agm005290983
_cell_length_a     5.73399
_cell_length_b     7.26193
_cell_length_c     6.86798
_cell_angle_alpha  107.39327
_cell_angle_beta   94.76328
_cell_angle_gamma  94.10054
_cell_volume       270.56338
_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
  Sb1 Sb 0.13593 0.06485 0.31052 1.00000
  Sb2 Sb 0.86407 0.93515 0.68948 1.00000
  F1 F 0.63255 0.49431 0.19310 1.00000
  F2 F 0.36745 0.50569 0.80690 1.00000
  F3 F 0.00000 0.00000 0.00000 1.00000
  F4 F 0.18114 0.07882 0.61451 1.00000
  F5 F 0.81886 0.92118 0.38549 1.00000
  F6 F 0.97331 0.29236 0.37563 1.00000
  F7 F 0.02669 0.70764 0.62437 1.00000
  F8 F 0.43121 0.19861 0.30520 1.00000
  F9 F 0.56879 0.80139 0.69480 1.00000
  F10 F 0.74505 0.18386 0.75746 1.00000
  F11 F 0.25495 0.81614 0.24254 1.00000
  F12 F 0.18336 0.45026 0.91229 1.00000
  F13 F 0.81664 0.54974 0.08771 1.00000
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