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HEAS Data Platform · Materials Science Database

Rb12Ag5As3

Alexandria ALEX

Alex-ID: agm001820437 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Rb12Ag5As3
Alex-ID
agm001820437
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
4,384.85
ų
Cell a
17.8591
Å
Cell b
17.8591
Å
Cell c
17.8591
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb12Ag5As3
As
12.00 · 15.0%
Ag
20.00 · 25.0%
Rb
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2581
eV/atom
Formation energy
0.0414
eV/atom
Corrected total energy
-155.9484
eV
Raw total energy
-155.9484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
64.9976
Total magnetisation
8.4910
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Rb2AgAs Rb Ag

Computed at

2021-07-20 22:09:17.493458

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: agm001820437).

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 agm001820437
data_agm001820437
_cell_length_a     17.85907
_cell_length_b     17.85907
_cell_length_c     17.85907
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       4384.85244
_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
  As1 As 0.75000 0.37500 0.12500 1.00000
  As2 As 0.87500 0.75000 0.12500 1.00000
  As3 As 0.37500 0.75000 0.62500 1.00000
  As4 As 0.25000 0.12500 0.37500 1.00000
  As5 As 0.87500 0.12500 0.25000 1.00000
  As6 As 0.37500 0.62500 0.25000 1.00000
  As7 As 0.62500 0.37500 0.75000 1.00000
  As8 As 0.12500 0.87500 0.75000 1.00000
  As9 As 0.75000 0.87500 0.62500 1.00000
  As10 As 0.62500 0.25000 0.37500 1.00000
  As11 As 0.12500 0.25000 0.87500 1.00000
  As12 As 0.25000 0.62500 0.87500 1.00000
  Ag1 Ag 0.12500 0.37500 0.25000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.37500 0.25000 0.12500 1.00000
  Ag5 Ag 0.50000 0.00000 0.50000 1.00000
  Ag6 Ag 0.50000 0.50000 0.00000 1.00000
  Ag7 Ag 0.12500 0.75000 0.37500 1.00000
  Ag8 Ag 0.75000 0.12500 0.87500 1.00000
  Ag9 Ag 0.75000 0.62500 0.37500 1.00000
  Ag10 Ag 0.37500 0.12500 0.75000 1.00000
  Ag11 Ag 0.62500 0.87500 0.25000 1.00000
  Ag12 Ag 0.50000 0.50000 0.50000 1.00000
  Ag13 Ag 0.50000 0.00000 0.00000 1.00000
  Ag14 Ag 0.00000 0.00000 0.50000 1.00000
  Ag15 Ag 0.25000 0.37500 0.62500 1.00000
  Ag16 Ag 0.25000 0.87500 0.12500 1.00000
  Ag17 Ag 0.00000 0.50000 0.50000 1.00000
  Ag18 Ag 0.87500 0.25000 0.62500 1.00000
  Ag19 Ag 0.62500 0.75000 0.87500 1.00000
  Ag20 Ag 0.87500 0.62500 0.75000 1.00000
  Rb1 Rb 0.73130 0.13970 0.06057 1.00000
  Rb2 Rb 0.32927 0.56057 0.42087 1.00000
  Rb3 Rb 0.93943 0.36030 0.26870 1.00000
  Rb4 Rb 0.56057 0.23130 0.13970 1.00000
  Rb5 Rb 0.59160 0.73130 0.67073 1.00000
  Rb6 Rb 0.93943 0.57913 0.17073 1.00000
  Rb7 Rb 0.32927 0.76870 0.40840 1.00000
  Rb8 Rb 0.07913 0.90840 0.13970 1.00000
  Rb9 Rb 0.57913 0.93943 0.67073 1.00000
  Rb10 Rb 0.73130 0.59160 0.17073 1.00000
  Rb11 Rb 0.76870 0.43943 0.36030 1.00000
  Rb12 Rb 0.82927 0.92087 0.06057 1.00000
  Rb13 Rb 0.13970 0.73130 0.56057 1.00000
  Rb14 Rb 0.36030 0.42087 0.09160 1.00000
  Rb15 Rb 0.09160 0.92087 0.36030 1.00000
  Rb16 Rb 0.40840 0.13970 0.57913 1.00000
  Rb17 Rb 0.09160 0.17073 0.23130 1.00000
  Rb18 Rb 0.43943 0.67073 0.07913 1.00000
  Rb19 Rb 0.82927 0.90840 0.26870 1.00000
  Rb20 Rb 0.13970 0.40840 0.07913 1.00000
  Rb21 Rb 0.36030 0.93943 0.76870 1.00000
  Rb22 Rb 0.57913 0.63970 0.40840 1.00000
  Rb23 Rb 0.92087 0.82927 0.56057 1.00000
  Rb24 Rb 0.76870 0.32927 0.90840 1.00000
  Rb25 Rb 0.42087 0.36030 0.59160 1.00000
  Rb26 Rb 0.07913 0.17073 0.43943 1.00000
  Rb27 Rb 0.23130 0.67073 0.09160 1.00000
  Rb28 Rb 0.17073 0.09160 0.73130 1.00000
  Rb29 Rb 0.63970 0.06057 0.23130 1.00000
  Rb30 Rb 0.86030 0.59160 0.92087 1.00000
  Rb31 Rb 0.56057 0.32927 0.92087 1.00000
  Rb32 Rb 0.59160 0.86030 0.42087 1.00000
  Rb33 Rb 0.90840 0.82927 0.76870 1.00000
  Rb34 Rb 0.90840 0.07913 0.63970 1.00000
  Rb35 Rb 0.86030 0.26870 0.43943 1.00000
  Rb36 Rb 0.17073 0.07913 0.93943 1.00000
  Rb37 Rb 0.63970 0.57913 0.90840 1.00000
  Rb38 Rb 0.42087 0.06057 0.32927 1.00000
  Rb39 Rb 0.26870 0.40840 0.82927 1.00000
  Rb40 Rb 0.23130 0.56057 0.63970 1.00000
  Rb41 Rb 0.92087 0.09160 0.86030 1.00000
  Rb42 Rb 0.67073 0.23130 0.59160 1.00000
  Rb43 Rb 0.43943 0.76870 0.86030 1.00000
  Rb44 Rb 0.06057 0.42087 0.82927 1.00000
  Rb45 Rb 0.40840 0.26870 0.32927 1.00000
  Rb46 Rb 0.06057 0.63970 0.73130 1.00000
  Rb47 Rb 0.67073 0.43943 0.57913 1.00000
  Rb48 Rb 0.26870 0.86030 0.93943 1.00000
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