Navigation

HEAS Data Platform · Materials Science Database

AuF3

Alexandria ALEX

Alex-ID: agm071104597 · Space group: P1 (#1)

Basic Information

Formula
AuF3
Alex-ID
agm071104597
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
294.75
ų
Cell a
5.6734
Å
Cell b
5.4883
Å
Cell c
9.5197
Å
α angle
91.67
°
β angle
84.91
°
γ angle
93.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuF3
Au
4.00 · 25.0%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-1.3146
eV/atom
Corrected total energy
-51.1898
eV
Raw total energy
-51.1898
eV

Electronic Structure

Indirect band gap
1.1851
eV
Direct band gap
1.1871
eV
DOS at Fermi level
-0.0194
Total magnetisation
0.1052
μB

Additional Information

Prototype ID

AB3_5676_spg1

Decomposition

AuF3

Computed at

2025-03-13 05:32:46.369284

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: agm071104597).

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 agm071104597
data_agm071104597
_cell_length_a     5.67338
_cell_length_b     5.48833
_cell_length_c     9.51975
_cell_angle_alpha  91.67170
_cell_angle_beta   84.90717
_cell_angle_gamma  93.02942
_cell_volume       294.74785
_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
  Au1 Au 0.58462 0.48646 0.56128 1.00000
  Au2 Au 0.53265 0.09770 0.84909 1.00000
  Au3 Au 0.22533 0.77350 0.31574 1.00000
  Au4 Au 0.87398 0.43454 0.08329 1.00000
  F1 F 0.67050 0.95926 0.00518 1.00000
  F2 F 0.59577 0.50796 0.21011 1.00000
  F3 F 0.85937 0.34265 0.62295 1.00000
  F4 F 0.37223 0.07834 0.37748 1.00000
  F5 F 0.14836 0.35631 0.95544 1.00000
  F6 F 0.28362 0.62552 0.50282 1.00000
  F7 F 0.77452 0.73736 0.45924 1.00000
  F8 F 0.67237 0.42526 0.91648 1.00000
  F9 F 0.13591 0.91049 0.14481 1.00000
  F10 F 0.38608 0.23665 0.68125 1.00000
  F11 F 0.40284 0.78600 0.78608 1.00000
  F12 F 0.07216 0.44760 0.25082 1.00000
Get direct link