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RbAlAgS3

Alexandria ALEX

Alex-ID: agm005045142 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
RbAlAgS3
Alex-ID
agm005045142
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
292.14
ų
Cell a
6.5982
Å
Cell b
6.6486
Å
Cell c
7.4431
Å
α angle
116.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAlAgS3
Rb
2.00 · 16.7%
Al
2.00 · 16.7%
Ag
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1728
eV/atom
Formation energy
-1.0425
eV/atom
Corrected total energy
-52.4029
eV
Raw total energy
-48.4221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_391_spg63

Decomposition

Rb3AgS13 RbAg5S3 RbAlS2 AlAgS2

Computed at

2022-07-05 10:54:06.327857

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: agm005045142).

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 agm005045142
data_agm005045142
_cell_length_a     6.59819
_cell_length_b     6.64860
_cell_length_c     7.44310
_cell_angle_alpha  116.52757
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.14276
_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 0.75000 0.24957 0.49914 1.00000
  Rb2 Rb 0.25000 0.75043 0.50086 1.00000
  Al1 Al 0.25000 0.07050 0.14099 1.00000
  Al2 Al 0.75000 0.92950 0.85901 1.00000
  Ag1 Ag 0.25000 0.43302 0.86604 1.00000
  Ag2 Ag 0.75000 0.56698 0.13396 1.00000
  S1 S 0.25000 0.23381 0.46762 1.00000
  S2 S 0.00000 0.22827 1.00000 1.00000
  S3 S 0.50000 0.77173 0.00000 1.00000
  S4 S 0.50000 0.22827 1.00000 1.00000
  S5 S 0.00000 0.77173 0.00000 1.00000
  S6 S 0.75000 0.76619 0.53238 1.00000
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