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RbAs2Au5S8

Alexandria ALEX

Alex-ID: agm020281663 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
RbAs2Au5S8
Alex-ID
agm020281663
Elements
4
Sites
64
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,899.23
ų
Cell a
10.0960
Å
Cell b
12.9067
Å
Cell c
15.2034
Å
α angle
90.01
°
β angle
90.07
°
γ angle
106.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAs2Au5S8
Rb
4.00 · 6.3%
As
8.00 · 12.5%
Au
20.00 · 31.3%
S
32.00 · 50.0%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.5392
eV/atom
Corrected total energy
-273.1988
eV
Raw total energy
-251.9681
eV

Electronic Structure

Indirect band gap
0.9227
eV
Direct band gap
0.9654
eV
DOS at Fermi level
-0.1988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5D8_21_spg14

Decomposition

As2S3 Rb3As7S12 RbAu3S2 AuS

Computed at

2024-12-08 02:08:05

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: agm020281663).

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 agm020281663
data_agm020281663
_cell_length_a     10.09603
_cell_length_b     12.90671
_cell_length_c     15.20338
_cell_angle_alpha  90.00886
_cell_angle_beta   90.07179
_cell_angle_gamma  106.52918
_cell_volume       1899.22833
_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
  Rb1 Rb 0.29957 0.69886 0.78834 1.00000
  Rb2 Rb 0.70180 0.80052 0.28890 1.00000
  Rb3 Rb 0.70043 0.30114 0.21166 1.00000
  Rb4 Rb 0.29820 0.19948 0.71110 1.00000
  As1 As 0.06180 0.90616 0.82543 1.00000
  As2 As 0.93820 0.09384 0.17457 1.00000
  As3 As 0.59957 0.30813 0.93109 1.00000
  As4 As 0.93890 0.59347 0.32472 1.00000
  As5 As 0.39910 0.19172 0.43157 1.00000
  As6 As 0.60090 0.80828 0.56843 1.00000
  As7 As 0.40043 0.69187 0.06891 1.00000
  As8 As 0.06110 0.40653 0.67528 1.00000
  Au1 Au 0.86903 0.54978 0.54254 1.00000
  Au2 Au 0.13097 0.45022 0.45746 1.00000
  Au3 Au 0.23665 0.01894 0.25644 1.00000
  Au4 Au 0.75488 0.71914 0.75386 1.00000
  Au5 Au 0.23785 0.51903 0.24376 1.00000
  Au6 Au 0.04102 0.60774 0.10461 1.00000
  Au7 Au 0.55892 0.57862 0.90527 1.00000
  Au8 Au 0.55840 0.07823 0.59500 1.00000
  Au9 Au 0.24512 0.28086 0.24614 1.00000
  Au10 Au 0.13034 0.94933 0.04334 1.00000
  Au11 Au 0.44108 0.42138 0.09473 1.00000
  Au12 Au 0.76335 0.98106 0.74356 1.00000
  Au13 Au 0.76215 0.48097 0.75624 1.00000
  Au14 Au 0.95898 0.39226 0.89539 1.00000
  Au15 Au 0.86966 0.05067 0.95666 1.00000
  Au16 Au 0.44160 0.92177 0.40500 1.00000
  Au17 Au 0.24545 0.78096 0.25392 1.00000
  Au18 Au 0.75455 0.21904 0.74608 1.00000
  Au19 Au 0.96014 0.89209 0.60505 1.00000
  Au20 Au 0.03986 0.10791 0.39495 1.00000
  S1 S 0.03080 0.44866 0.32046 1.00000
  S2 S 0.75692 0.05022 0.08884 1.00000
  S3 S 0.40756 0.33959 0.35818 1.00000
  S4 S 0.08892 0.24116 0.12914 1.00000
  S5 S 0.57125 0.23973 0.52518 1.00000
  S6 S 0.40907 0.83952 0.14274 1.00000
  S7 S 0.79154 0.39646 0.99824 1.00000
  S8 S 0.20696 0.10295 0.49810 1.00000
  S9 S 0.45115 0.07859 0.32706 1.00000
  S10 S 0.57284 0.73993 0.97580 1.00000
  S11 S 0.59244 0.66041 0.64182 1.00000
  S12 S 0.75718 0.54913 0.40978 1.00000
  S13 S 0.24308 0.94978 0.91116 1.00000
  S14 S 0.08849 0.74142 0.37031 1.00000
  S15 S 0.45209 0.57820 0.17317 1.00000
  S16 S 0.20846 0.60354 0.00176 1.00000
  S17 S 0.15052 0.90087 0.69373 1.00000
  S18 S 0.54885 0.92141 0.67294 1.00000
  S19 S 0.14976 0.40183 0.80721 1.00000
  S20 S 0.54791 0.42180 0.82683 1.00000
  S21 S 0.42875 0.76027 0.47482 1.00000
  S22 S 0.91151 0.25858 0.62969 1.00000
  S23 S 0.91108 0.75884 0.87086 1.00000
  S24 S 0.96920 0.55134 0.67954 1.00000
  S25 S 0.59093 0.16048 0.85726 1.00000
  S26 S 0.02920 0.94850 0.17976 1.00000
  S27 S 0.85024 0.59817 0.19279 1.00000
  S28 S 0.24282 0.45087 0.59022 1.00000
  S29 S 0.97080 0.05150 0.82024 1.00000
  S30 S 0.79304 0.89705 0.50190 1.00000
  S31 S 0.84948 0.09913 0.30627 1.00000
  S32 S 0.42716 0.26007 0.02420 1.00000
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