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RbTiVO4

Alexandria ALEX

Alex-ID: agm005048870 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbTiVO4
Alex-ID
agm005048870
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
223.42
ų
Cell a
5.4552
Å
Cell b
5.6218
Å
Cell c
8.3864
Å
α angle
90.00
°
β angle
119.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTiVO4
Rb
2.00 · 14.3%
Ti
2.00 · 14.3%
V
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1402
eV/atom
Formation energy
-2.7095
eV/atom
Corrected total energy
-113.5604
eV
Raw total energy
-104.5781
eV

Electronic Structure

Indirect band gap
1.7775
eV
Direct band gap
1.8245
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD4_516_spg11

Decomposition

Rb2Ti2O5 V2O3

Computed at

2022-07-16 09:17:10.971154

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: agm005048870).

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 agm005048870
data_agm005048870
_cell_length_a     5.45515
_cell_length_b     5.62184
_cell_length_c     8.38640
_cell_angle_alpha  90.00000
_cell_angle_beta   119.69556
_cell_angle_gamma  90.00000
_cell_volume       223.41655
_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 0.54892 0.75000 0.89587 1.00000
  Rb2 Rb 0.45108 0.25000 0.10413 1.00000
  Ti1 Ti 0.22741 0.75000 0.34846 1.00000
  Ti2 Ti 0.77259 0.25000 0.65154 1.00000
  V1 V 0.80769 0.75000 0.45938 1.00000
  V2 V 0.19231 0.25000 0.54062 1.00000
  O1 O 0.02303 0.48564 0.65840 1.00000
  O2 O 0.97697 0.98564 0.34160 1.00000
  O3 O 0.97697 0.51436 0.34160 1.00000
  O4 O 0.02303 0.01436 0.65840 1.00000
  O5 O 0.41239 0.75000 0.21608 1.00000
  O6 O 0.58761 0.25000 0.78392 1.00000
  O7 O 0.54204 0.75000 0.56695 1.00000
  O8 O 0.45796 0.25000 0.43305 1.00000
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