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Rb3(AgSb)4

Alexandria ALEX

Alex-ID: agm009968698 · Space group: C2/m (#12)

Basic Information

Formula
Rb3(AgSb)4
Alex-ID
agm009968698
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.22
ų
Cell a
14.2892
Å
Cell b
14.2892
Å
Cell c
5.3372
Å
α angle
77.70
°
β angle
77.70
°
γ angle
19.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(AgSb)4
Rb
3.00 · 27.3%
Ag
4.00 · 36.4%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.1982
eV/atom
Corrected total energy
-32.9776
eV
Raw total energy
-32.9776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_368_spg12

Decomposition

Rb(AgSb)2 RbSb2 Rb3Ag3Sb2

Computed at

2024-03-31 18:39:16

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: agm009968698).

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 agm009968698
data_agm009968698
_cell_length_a     14.28921
_cell_length_b     14.28921
_cell_length_c     5.33719
_cell_angle_alpha  77.70117
_cell_angle_beta   77.70117
_cell_angle_gamma  19.38878
_cell_volume       353.22499
_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 0.64749 0.64749 0.83328 1.00000
  Rb2 Rb 0.35251 0.35251 0.16672 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.75143 0.75143 0.32422 1.00000
  Ag2 Ag 0.89866 0.89866 0.62452 1.00000
  Ag3 Ag 0.10134 0.10134 0.37548 1.00000
  Ag4 Ag 0.24857 0.24857 0.67578 1.00000
  Sb1 Sb 0.20310 0.20310 0.23174 1.00000
  Sb2 Sb 0.55141 0.55141 0.44142 1.00000
  Sb3 Sb 0.44859 0.44859 0.55858 1.00000
  Sb4 Sb 0.79690 0.79690 0.76826 1.00000
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