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RbYVCl6

Alexandria ALEX

Alex-ID: agm065379869 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
RbYVCl6
Alex-ID
agm065379869
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
287.83
ų
Cell a
6.6725
Å
Cell b
6.6725
Å
Cell c
7.4650
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbYVCl6
Rb
1.00 · 11.1%
Y
1.00 · 11.1%
V
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-2.2540
eV/atom
Corrected total energy
-44.3584
eV
Raw total energy
-44.3584
eV

Electronic Structure

Indirect band gap
1.4905
eV
Direct band gap
1.5143
eV
DOS at Fermi level
-0.0002
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

RbY2Cl7 RbV4Cl11 Rb3YCl6 V

Computed at

2024-09-26 01:08:58.834128

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: agm065379869).

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 agm065379869
data_agm065379869
_cell_length_a     6.67251
_cell_length_b     6.67251
_cell_length_c     7.46500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       287.83204
_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 0.00000 1.00000
  Y1 Y 0.66667 0.33333 0.50000 1.00000
  V1 V 0.33333 0.66667 0.50000 1.00000
  Cl1 Cl 0.35860 0.37663 0.30272 1.00000
  Cl2 Cl 0.35860 0.98197 0.69728 1.00000
  Cl3 Cl 0.01803 0.37663 0.69728 1.00000
  Cl4 Cl 0.62337 0.64140 0.69728 1.00000
  Cl5 Cl 0.01803 0.64140 0.30272 1.00000
  Cl6 Cl 0.62337 0.98197 0.30272 1.00000
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