Navigation

HEAS Data Platform · Materials Science Database

Cs6PtAu2F

Alexandria ALEX

Alex-ID: agm004969736 · Space group: P2_1/c (#14)

Basic Information

Formula
Cs6PtAu2F
Alex-ID
agm004969736
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
937.37
ų
Cell a
8.4311
Å
Cell b
9.1134
Å
Cell c
12.1999
Å
α angle
90.00
°
β angle
89.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6PtAu2F
Cs
12.00 · 60.0%
Pt
2.00 · 10.0%
Au
4.00 · 20.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.6816
eV/atom
Corrected total energy
-52.0360
eV
Raw total energy
-52.0360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5801
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

Cs6Au Cs2Au Cs2Pt3 CsF

Computed at

2022-07-23 08:40:52.286782

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: agm004969736).

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 agm004969736
data_agm004969736
_cell_length_a     8.43115
_cell_length_b     9.11335
_cell_length_c     12.19987
_cell_angle_alpha  90.00000
_cell_angle_beta   89.67852
_cell_angle_gamma  90.00000
_cell_volume       937.37440
_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 0.29964 0.68425 0.05091 1.00000
  Cs2 Cs 0.79964 0.81575 0.55091 1.00000
  Cs3 Cs 0.70036 0.31575 0.94909 1.00000
  Cs4 Cs 0.20036 0.18425 0.44909 1.00000
  Cs5 Cs 0.32137 0.69731 0.44063 1.00000
  Cs6 Cs 0.82137 0.80269 0.94063 1.00000
  Cs7 Cs 0.67863 0.30269 0.55937 1.00000
  Cs8 Cs 0.17863 0.19731 0.05937 1.00000
  Cs9 Cs 0.89019 0.53479 0.23762 1.00000
  Cs10 Cs 0.39019 0.96521 0.73762 1.00000
  Cs11 Cs 0.10981 0.46521 0.76238 1.00000
  Cs12 Cs 0.60981 0.03479 0.26238 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.03162 0.91335 0.25167 1.00000
  Au2 Au 0.53162 0.58665 0.75167 1.00000
  Au3 Au 0.96838 0.08665 0.74833 1.00000
  Au4 Au 0.46838 0.41335 0.24833 1.00000
  F1 F 0.50000 0.00000 0.50000 1.00000
  F2 F 0.00000 0.50000 0.00000 1.00000
Get direct link