Navigation

HEAS Data Platform · Materials Science Database

Rb3InAg4

Alexandria ALEX

Alex-ID: agm003559293 · Space group: Imm2 (#44)

Basic Information

Formula
Rb3InAg4
Alex-ID
agm003559293
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
273.43
ų
Cell a
7.2528
Å
Cell b
7.2528
Å
Cell c
7.2528
Å
α angle
115.28
°
β angle
92.28
°
γ angle
122.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3InAg4
Rb
3.00 · 37.5%
In
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
0.0153
eV/atom
Corrected total energy
-16.9551
eV
Raw total energy
-16.9551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2793
eV
DOS at Fermi level
1.4960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_356_spg44

Decomposition

Rb8In11 Rb Ag

Computed at

2022-03-22 23:43:59.944289

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: agm003559293).

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 agm003559293
data_agm003559293
_cell_length_a     7.25281
_cell_length_b     7.25281
_cell_length_c     7.25281
_cell_angle_alpha  115.27793
_cell_angle_beta   92.27739
_cell_angle_gamma  122.22551
_cell_volume       273.42823
_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 0.58606 0.24479 0.83084 1.00000
  Rb2 Rb 0.94271 0.00000 0.94271 1.00000
  Rb3 Rb 0.58606 0.75521 0.34127 1.00000
  In1 In 0.98050 0.50000 0.48050 1.00000
  Ag1 Ag 0.22394 0.68726 0.91120 1.00000
  Ag2 Ag 0.22394 0.31274 0.53668 1.00000
  Ag3 Ag 0.49939 0.19549 0.30389 1.00000
  Ag4 Ag 0.10840 0.80451 0.30389 1.00000
Get direct link