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NaAuF5

Alexandria ALEX

Alex-ID: agm005753941 · Space group: P-1 (#2)

Basic Information

Formula
NaAuF5
Alex-ID
agm005753941
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
228.91
ų
Cell a
5.3105
Å
Cell b
5.3621
Å
Cell c
9.9841
Å
α angle
73.34
°
β angle
57.71
°
γ angle
76.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAuF5
Na
2.00 · 14.3%
Au
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-1.8692
eV/atom
Corrected total energy
-49.5666
eV
Raw total energy
-49.5666
eV

Electronic Structure

Indirect band gap
1.2126
eV
Direct band gap
1.2197
eV
DOS at Fermi level
-0.0148
Total magnetisation
0.0521
μB

Additional Information

Prototype ID

ABC5_954_spg2

Decomposition

NaAuF6 NaAuF4

Computed at

2023-07-14 05:01:37.303057

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: agm005753941).

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 agm005753941
data_agm005753941
_cell_length_a     5.31048
_cell_length_b     5.36212
_cell_length_c     9.98410
_cell_angle_alpha  73.33708
_cell_angle_beta   57.70986
_cell_angle_gamma  76.09747
_cell_volume       228.90830
_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
  Na1 Na 0.36038 0.52767 0.71296 1.00000
  Na2 Na 0.63962 0.47233 0.28704 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 1.00000 0.00000 0.50000 1.00000
  F1 F 0.39846 0.11756 0.87946 1.00000
  F2 F 0.63635 0.23588 0.52492 1.00000
  F3 F 0.22270 0.30231 0.35986 1.00000
  F4 F 0.07057 0.91859 0.80319 1.00000
  F5 F 0.86453 0.36228 0.93520 1.00000
  F6 F 0.13547 0.63772 0.06480 1.00000
  F7 F 0.92944 0.08141 0.19681 1.00000
  F8 F 0.77730 0.69769 0.64014 1.00000
  F9 F 0.36365 0.76412 0.47508 1.00000
  F10 F 0.60154 0.88244 0.12054 1.00000
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