Navigation

HEAS Data Platform · Materials Science Database

RbVBr3

Alexandria ALEX

Alex-ID: agm005279530 · Space group: P6_3cm (#185)

Alexandria Database API

Basic Information

Formula
RbVBr3
Alex-ID
agm005279530
Elements
3
Sites
30
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
966.60
ų
Cell a
13.0006
Å
Cell b
13.0006
Å
Cell c
6.6037
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbVBr3
Rb
6.00 · 20.0%
V
6.00 · 20.0%
Br
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.1962
eV/atom
Corrected total energy
-126.5159
eV
Raw total energy
-126.5159
eV

Electronic Structure

Indirect band gap
0.6128
eV
Direct band gap
0.6434
eV
DOS at Fermi level
-0.6181
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

ABC3_150_spg185

Decomposition

RbV4Br11 V RbBr

Computed at

2022-12-13 04:23:27.164026

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: agm005279530).

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 agm005279530
data_agm005279530
_cell_length_a     13.00057
_cell_length_b     13.00057
_cell_length_c     6.60374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       966.59777
_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 0.33563 0.33563 0.27378 1.00000
  Rb2 Rb 0.66437 0.66437 0.77378 1.00000
  Rb3 Rb 0.00000 0.66437 0.27378 1.00000
  Rb4 Rb 0.66437 0.00000 0.27378 1.00000
  Rb5 Rb 0.33563 1.00000 0.77378 1.00000
  Rb6 Rb 1.00000 0.33563 0.77378 1.00000
  V1 V 0.00000 0.00000 0.93991 1.00000
  V2 V 0.00000 0.00000 0.43991 1.00000
  V3 V 0.33333 0.66667 0.07899 1.00000
  V4 V 0.66667 0.33333 0.57899 1.00000
  V5 V 0.33333 0.66667 0.57899 1.00000
  V6 V 0.66667 0.33333 0.07899 1.00000
  Br1 Br 0.50675 0.33237 0.82977 1.00000
  Br2 Br 0.49325 0.66763 0.32977 1.00000
  Br3 Br 0.33237 0.82562 0.32977 1.00000
  Br4 Br 0.17438 0.50675 0.32977 1.00000
  Br5 Br 0.82562 0.49325 0.82977 1.00000
  Br6 Br 0.00000 0.15918 0.18871 1.00000
  Br7 Br 0.15918 0.00000 0.18871 1.00000
  Br8 Br 0.15918 0.15918 0.68871 1.00000
  Br9 Br 1.00000 0.84082 0.68871 1.00000
  Br10 Br 0.50675 0.17438 0.32977 1.00000
  Br11 Br 0.84082 0.84082 0.18871 1.00000
  Br12 Br 0.84082 1.00000 0.68871 1.00000
  Br13 Br 0.49325 0.82562 0.82977 1.00000
  Br14 Br 0.33237 0.50675 0.82977 1.00000
  Br15 Br 0.17438 0.66763 0.82977 1.00000
  Br16 Br 0.82562 0.33237 0.32977 1.00000
  Br17 Br 0.66763 0.49325 0.32977 1.00000
  Br18 Br 0.66763 0.17438 0.82977 1.00000
Get direct link