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Cs6H2AuF3

Alexandria ALEX

Alex-ID: agm004599409 · Space group: C2/m (#12)

Basic Information

Formula
Cs6H2AuF3
Alex-ID
agm004599409
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.22
ų
Cell a
4.5091
Å
Cell b
9.2426
Å
Cell c
10.2690
Å
α angle
104.14
°
β angle
102.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6H2AuF3
Cs
6.00 · 50.0%
H
2.00 · 16.7%
Au
1.00 · 8.3%
F
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-1.5340
eV/atom
Corrected total energy
-37.5654
eV
Raw total energy
-37.5654
eV

Electronic Structure

Indirect band gap
2.5735
eV
Direct band gap
2.5962
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1006
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CsH2Au Cs5Au4 CsF CsH

Computed at

2022-06-27 12:10:03.643553

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: agm004599409).

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 agm004599409
data_agm004599409
_cell_length_a     4.50907
_cell_length_b     9.24256
_cell_length_c     10.26901
_cell_angle_alpha  104.13868
_cell_angle_beta   102.68244
_cell_angle_gamma  90.00000
_cell_volume       404.22399
_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
  Cs1 Cs 0.32118 0.91555 0.64236 1.00000
  Cs2 Cs 0.66585 0.58430 0.33170 1.00000
  Cs3 Cs 0.67882 0.08445 0.35764 1.00000
  Cs4 Cs 0.99188 0.28171 0.98377 1.00000
  Cs5 Cs 0.00812 0.71829 0.01623 1.00000
  Cs6 Cs 0.33415 0.41570 0.66830 1.00000
  H1 H 0.82959 0.66314 0.65918 1.00000
  H2 H 0.17041 0.33686 0.34082 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.83200 0.17733 0.66399 1.00000
  F3 F 0.16800 0.82267 0.33601 1.00000
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