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RbVSb2

Alexandria ALEX

Alex-ID: agm002901985 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
RbVSb2
Alex-ID
agm002901985
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
331.56
ų
Cell a
6.4200
Å
Cell b
6.4200
Å
Cell c
9.2368
Å
α angle
69.66
°
β angle
69.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbVSb2
Sb
4.00 · 50.0%
Rb
2.00 · 25.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3280
eV/atom
Formation energy
0.0125
eV/atom
Corrected total energy
-36.5617
eV
Raw total energy
-36.5617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0872
eV
DOS at Fermi level
4.0515
Total magnetisation
3.3560
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

RbV3Sb5 V3Sb RbSb

Computed at

2020-06-30 04:42:01

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: agm002901985).

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 agm002901985
data_agm002901985
_cell_length_a     6.42001
_cell_length_b     6.42001
_cell_length_c     9.23682
_cell_angle_alpha  69.66411
_cell_angle_beta   69.66411
_cell_angle_gamma  90.00000
_cell_volume       331.55790
_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
  Sb1 Sb 0.37520 0.12500 0.25000 1.00000
  Sb2 Sb 0.37480 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.62480 0.75000 1.00000
  Sb4 Sb 0.87500 0.62520 0.75000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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