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Rb5AgAs2

Alexandria ALEX

Alex-ID: agm014361663 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Rb5AgAs2
Alex-ID
agm014361663
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
649.55
ų
Cell a
6.0977
Å
Cell b
6.0977
Å
Cell c
20.1724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5AgAs2
Rb
10.00 · 62.5%
Ag
2.00 · 12.5%
As
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3200
eV/atom
Corrected total energy
-39.0964
eV
Raw total energy
-39.0964
eV

Electronic Structure

Indirect band gap
0.0648
eV
Direct band gap
0.2289
eV
DOS at Fermi level
8.9606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1217_spg12

Decomposition

Rb5AgAs2

Computed at

2025-02-26 16:29:17

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: agm014361663).

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 agm014361663
data_agm014361663
_cell_length_a     6.09767
_cell_length_b     6.09767
_cell_length_c     20.17238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       649.55433
_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 0.00000 0.00000 0.85611 1.00000
  Rb2 Rb 0.00000 0.00000 0.64389 1.00000
  Rb3 Rb 0.33333 0.66667 0.75000 1.00000
  Rb4 Rb 0.00000 0.00000 0.35611 1.00000
  Rb5 Rb 0.33333 0.66667 0.54920 1.00000
  Rb6 Rb 0.66667 0.33333 0.25000 1.00000
  Rb7 Rb 0.66667 0.33333 0.45080 1.00000
  Rb8 Rb 0.66667 0.33333 0.04920 1.00000
  Rb9 Rb 0.33333 0.66667 0.95080 1.00000
  Rb10 Rb 0.00000 0.00000 0.14389 1.00000
  Ag1 Ag 0.66667 0.33333 0.75000 1.00000
  Ag2 Ag 0.33333 0.66667 0.25000 1.00000
  As1 As 0.33333 0.66667 0.12359 1.00000
  As2 As 0.66667 0.33333 0.62359 1.00000
  As3 As 0.66667 0.33333 0.87641 1.00000
  As4 As 0.33333 0.66667 0.37641 1.00000
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