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AgSbF5

Alexandria ALEX

Alex-ID: agm075743340 · Space group: Pc (#7)

Basic Information

Formula
AgSbF5
Alex-ID
agm075743340
Elements
3
Sites
28
Space group
Pc (#7)
Crystal system
monoclinic
Volume
479.43
ų
Cell a
8.1529
Å
Cell b
7.0165
Å
Cell c
8.7861
Å
α angle
90.00
°
β angle
107.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgSbF5
Ag
4.00 · 14.3%
Sb
4.00 · 14.3%
F
20.00 · 71.4%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-2.3073
eV/atom
Corrected total energy
-120.9092
eV
Raw total energy
-120.9092
eV

Electronic Structure

Indirect band gap
2.2705
eV
Direct band gap
2.2718
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_2312_spg7

Decomposition

AgSbF6 Ag SbF3

Computed at

2025-01-09 11:22:15

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: agm075743340).

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 agm075743340
data_agm075743340
_cell_length_a     8.15290
_cell_length_b     7.01655
_cell_length_c     8.78610
_cell_angle_alpha  90.00000
_cell_angle_beta   107.46865
_cell_angle_gamma  90.00000
_cell_volume       479.43078
_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
  Ag1 Ag 0.23358 0.88366 0.20615 1.00000
  Ag2 Ag 0.52003 0.62465 0.65509 1.00000
  Ag3 Ag 0.52003 0.37535 0.15509 1.00000
  Ag4 Ag 0.23358 0.11634 0.70615 1.00000
  Sb1 Sb 0.01119 0.32310 0.02316 1.00000
  Sb2 Sb 0.61462 0.14621 0.55114 1.00000
  Sb3 Sb 0.61462 0.85379 0.05114 1.00000
  Sb4 Sb 0.01119 0.67690 0.52316 1.00000
  F1 F 0.48018 0.28161 0.68761 1.00000
  F2 F 0.60022 0.09275 0.31192 1.00000
  F3 F 0.19603 0.34961 0.92846 1.00000
  F4 F 0.82923 0.28288 0.11638 1.00000
  F5 F 0.82923 0.71712 0.61638 1.00000
  F6 F 0.19603 0.65039 0.42846 1.00000
  F7 F 0.60022 0.90725 0.81192 1.00000
  F8 F 0.48018 0.71839 0.18761 1.00000
  F9 F 0.01931 0.59208 0.06411 1.00000
  F10 F 0.00951 0.05100 0.98218 1.00000
  F11 F 0.56501 0.40557 0.45109 1.00000
  F12 F 0.39106 0.00685 0.47997 1.00000
  F13 F 0.39106 0.99315 0.97997 1.00000
  F14 F 0.56501 0.59443 0.95109 1.00000
  F15 F 0.00951 0.94900 0.48218 1.00000
  F16 F 0.01931 0.40792 0.56411 1.00000
  F17 F 0.18218 0.27376 0.22393 1.00000
  F18 F 0.84734 0.35964 0.81731 1.00000
  F19 F 0.84734 0.64036 0.31731 1.00000
  F20 F 0.18218 0.72624 0.72393 1.00000
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