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RbAgAs

Alexandria ALEX

Alex-ID: agm005658143 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
RbAgAs
Alex-ID
agm005658143
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
194.52
ų
Cell a
4.7546
Å
Cell b
6.9111
Å
Cell c
6.9111
Å
α angle
70.90
°
β angle
69.88
°
γ angle
69.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAgAs
Rb
2.00 · 33.3%
Ag
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1230
eV/atom
Formation energy
-0.2053
eV/atom
Corrected total energy
-18.1686
eV
Raw total energy
-18.1686
eV

Electronic Structure

Indirect band gap
0.2227
eV
Direct band gap
0.3712
eV
DOS at Fermi level
0.4014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_75_spg12

Decomposition

Rb3Ag3As2 Rb3As7 Ag

Computed at

2023-06-16 21:21:03.914685

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: agm005658143).

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 agm005658143
data_agm005658143
_cell_length_a     4.75456
_cell_length_b     6.91106
_cell_length_c     6.91106
_cell_angle_alpha  70.89914
_cell_angle_beta   69.88033
_cell_angle_gamma  69.88032
_cell_volume       194.51894
_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 0.92607 0.57393 0.57393 1.00000
  Rb2 Rb 0.00995 0.99005 0.99005 1.00000
  Ag1 Ag 0.25608 0.05885 0.42899 1.00000
  Ag2 Ag 0.25608 0.42899 0.05885 1.00000
  As1 As 0.67219 0.49117 0.16446 1.00000
  As2 As 0.67219 0.16446 0.49117 1.00000
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