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RbSb(AsRh2)2

Alexandria ALEX

Alex-ID: agm012389613 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
RbSb(AsRh2)2
Alex-ID
agm012389613
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
170.89
ų
Cell a
4.1115
Å
Cell b
4.1115
Å
Cell c
10.1092
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSb(AsRh2)2
Rb
1.00 · 12.5%
Sb
1.00 · 12.5%
As
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.4871
eV/atom
Corrected total energy
-47.6913
eV
Raw total energy
-47.6913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
4.0441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_21_spg123

Decomposition

Rb(AsRh)2 SbRh2

Computed at

2024-12-30 21:08:29

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: agm012389613).

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 agm012389613
data_agm012389613
_cell_length_a     4.11153
_cell_length_b     4.11153
_cell_length_c     10.10918
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.89283
_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 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.29318 1.00000
  As2 As 0.50000 0.50000 0.70682 1.00000
  Rh1 Rh 0.00000 0.50000 0.16481 1.00000
  Rh2 Rh 0.50000 0.00000 0.83519 1.00000
  Rh3 Rh 0.50000 0.00000 0.16481 1.00000
  Rh4 Rh 0.00000 0.50000 0.83519 1.00000
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