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Sb5AuF3

Alexandria ALEX

Alex-ID: agm072374501 · Space group: Cm (#8)

Basic Information

Formula
Sb5AuF3
Alex-ID
agm072374501
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
257.11
ų
Cell a
4.4208
Å
Cell b
4.4213
Å
Cell c
13.1845
Å
α angle
88.74
°
β angle
89.05
°
γ angle
93.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb5AuF3
Sb
5.00 · 55.6%
Au
1.00 · 11.1%
F
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1251
eV/atom
Formation energy
-1.1033
eV/atom
Corrected total energy
-38.0809
eV
Raw total energy
-38.0809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1114_spg8

Decomposition

Sb2Au Sb SbF3

Computed at

2024-09-24 07:43:28.731837

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: agm072374501).

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 agm072374501
data_agm072374501
_cell_length_a     4.42081
_cell_length_b     4.42133
_cell_length_c     13.18448
_cell_angle_alpha  88.73761
_cell_angle_beta   89.04798
_cell_angle_gamma  93.53607
_cell_volume       257.10741
_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 0.58964 0.58906 0.45593 1.00000
  Sb2 Sb 0.78837 0.23303 0.17669 1.00000
  Sb3 Sb 0.25245 0.81522 0.82353 1.00000
  Sb4 Sb 0.23430 0.78699 0.17752 1.00000
  Sb5 Sb 0.81074 0.25681 0.82446 1.00000
  Au1 Au 0.02316 0.02172 0.00079 1.00000
  F1 F 0.61102 0.60844 0.60141 1.00000
  F2 F 0.56092 0.12851 0.46982 1.00000
  F3 F 0.12939 0.56020 0.46986 1.00000
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