Cs2Ce6Au4S17
Alexandria ALEXAlex-ID: agm009648949 · Space group: P4/mnc (#128)
Basic Information
Formula
Cs2Ce6Au4S17
Alex-ID
agm009648949
Elements
4
Sites
58
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
1,532.81
ų
Cell a
10.7958
Å
Cell b
10.7958
Å
Cell c
13.1516
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ce6Au4S17
Cs
4.00 · 6.9%
Ce
12.00 · 20.7%
Au
8.00 · 13.8%
S
34.00 · 58.6%
Energy & Stability
Energy above hull
0.0432
eV/atom
Formation energy
-1.6516
eV/atom
Corrected total energy
-336.9778
eV
Raw total energy
-314.4201
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
58.9091
Total magnetisation
6.7277
μB
Additional Information
Prototype ID
A2B4C6D17_0_spg128
Decomposition
CeS2 CsCeAuS3 CeS3 CsAu3S2
Computed at
2025-02-03 20:17:33
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: agm009648949).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009648949
data_agm009648949
_cell_length_a 10.79579
_cell_length_b 10.79579
_cell_length_c 13.15160
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1532.80598
_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 0.00000 0.00000 0.21219 1.00000
Cs2 Cs 0.50000 0.50000 0.71219 1.00000
Cs3 Cs 0.00000 0.00000 0.78781 1.00000
Cs4 Cs 0.50000 0.50000 0.28781 1.00000
Ce1 Ce 0.50000 0.00000 0.25000 1.00000
Ce2 Ce 0.00000 0.50000 0.75000 1.00000
Ce3 Ce 0.00000 0.50000 0.25000 1.00000
Ce4 Ce 0.50000 0.00000 0.75000 1.00000
Ce5 Ce 0.11750 0.23662 0.50000 1.00000
Ce6 Ce 0.88250 0.76338 0.50000 1.00000
Ce7 Ce 0.38250 0.73662 0.00000 1.00000
Ce8 Ce 0.61750 0.26338 0.00000 1.00000
Ce9 Ce 0.23662 0.88250 0.50000 1.00000
Ce10 Ce 0.76338 0.11750 0.50000 1.00000
Ce11 Ce 0.73662 0.61750 0.00000 1.00000
Ce12 Ce 0.26338 0.38250 0.00000 1.00000
Au1 Au 0.43374 0.14752 0.50000 1.00000
Au2 Au 0.56626 0.85248 0.50000 1.00000
Au3 Au 0.06626 0.64752 0.00000 1.00000
Au4 Au 0.93374 0.35248 0.00000 1.00000
Au5 Au 0.14752 0.56626 0.50000 1.00000
Au6 Au 0.85248 0.43374 0.50000 1.00000
Au7 Au 0.64752 0.93374 0.00000 1.00000
Au8 Au 0.35248 0.06626 0.00000 1.00000
S1 S 0.28173 0.09260 0.37187 1.00000
S2 S 0.71827 0.90740 0.37187 1.00000
S3 S 0.21827 0.59260 0.87187 1.00000
S4 S 0.78173 0.40740 0.87187 1.00000
S5 S 0.09260 0.71827 0.37187 1.00000
S6 S 0.90740 0.28173 0.37187 1.00000
S7 S 0.59260 0.78173 0.87187 1.00000
S8 S 0.40740 0.21827 0.87187 1.00000
S9 S 0.71827 0.90740 0.62813 1.00000
S10 S 0.28173 0.09260 0.62813 1.00000
S11 S 0.78173 0.40740 0.12813 1.00000
S12 S 0.21827 0.59260 0.12813 1.00000
S13 S 0.90740 0.28173 0.62813 1.00000
S14 S 0.09260 0.71827 0.62813 1.00000
S15 S 0.40740 0.21827 0.12813 1.00000
S16 S 0.59260 0.78173 0.12813 1.00000
S17 S 0.07996 0.29728 0.12985 1.00000
S18 S 0.92004 0.70272 0.12985 1.00000
S19 S 0.42004 0.79728 0.62985 1.00000
S20 S 0.57996 0.20272 0.62985 1.00000
S21 S 0.29728 0.92004 0.12985 1.00000
S22 S 0.70272 0.07996 0.12985 1.00000
S23 S 0.79728 0.57996 0.62985 1.00000
S24 S 0.20272 0.42004 0.62985 1.00000
S25 S 0.92004 0.70272 0.87015 1.00000
S26 S 0.07996 0.29728 0.87015 1.00000
S27 S 0.57996 0.20272 0.37015 1.00000
S28 S 0.42004 0.79728 0.37015 1.00000
S29 S 0.70272 0.07996 0.87015 1.00000
S30 S 0.29728 0.92004 0.87015 1.00000
S31 S 0.20272 0.42004 0.37015 1.00000
S32 S 0.79728 0.57996 0.37015 1.00000
S33 S 0.00000 0.00000 0.50000 1.00000
S34 S 0.50000 0.50000 0.00000 1.00000
