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AcAuF6

Alexandria ALEX

Alex-ID: agm005809832 · Space group: C2/m (#12)

Basic Information

Formula
AcAuF6
Alex-ID
agm005809832
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.56
ų
Cell a
8.4657
Å
Cell b
5.5955
Å
Cell c
5.5955
Å
α angle
85.25
°
β angle
130.23
°
γ angle
130.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAuF6
Ac
1.00 · 12.5%
Au
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-2.8864
eV/atom
Corrected total energy
-39.0004
eV
Raw total energy
-39.0004
eV

Electronic Structure

Indirect band gap
1.8358
eV
Direct band gap
1.9680
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_366_spg12

Decomposition

Ac(AuF4)3 AcF3

Computed at

2023-07-24 19:40:19.399419

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: agm005809832).

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 agm005809832
data_agm005809832
_cell_length_a     8.46572
_cell_length_b     5.59549
_cell_length_c     5.59548
_cell_angle_alpha  85.25191
_cell_angle_beta   130.22876
_cell_angle_gamma  130.22875
_cell_volume       126.55741
_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
  Ac1 Ac 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  F1 F 0.69301 0.98701 0.62463 1.00000
  F2 F 0.69301 0.62463 0.98701 1.00000
  F3 F 0.30699 0.37537 0.01299 1.00000
  F4 F 0.30699 0.01299 0.37537 1.00000
  F5 F 0.95033 0.61454 0.61454 1.00000
  F6 F 0.04967 0.38546 0.38546 1.00000
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