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RbYZnBr6

Alexandria ALEX

Alex-ID: agm005084232 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
RbYZnBr6
Alex-ID
agm005084232
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
338.65
ų
Cell a
7.1220
Å
Cell b
7.1220
Å
Cell c
7.7103
Å
α angle
90.00
°
β angle
90.00
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbYZnBr6
Rb
1.00 · 11.1%
Y
1.00 · 11.1%
Zn
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-1.4964
eV/atom
Corrected total energy
-32.2139
eV
Raw total energy
-32.2139
eV

Electronic Structure

Indirect band gap
3.2179
eV
Direct band gap
3.2284
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Rb2ZnBr4 YBr3 ZnBr2

Computed at

2022-12-18 22:48:46.149256

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: agm005084232).

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 agm005084232
data_agm005084232
_cell_length_a     7.12195
_cell_length_b     7.12201
_cell_length_c     7.71029
_cell_angle_alpha  90.00412
_cell_angle_beta   89.99748
_cell_angle_gamma  59.98939
_cell_volume       338.65401
_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 0.99995 0.99998 0.99999 1.00000
  Y1 Y 0.66659 0.66662 0.49999 1.00000
  Zn1 Zn 0.33333 0.33336 0.49999 1.00000
  Br1 Br 0.01582 0.36580 0.29536 1.00000
  Br2 Br 0.36577 0.01586 0.70462 1.00000
  Br3 Br 0.61832 0.36589 0.70456 1.00000
  Br4 Br 0.01571 0.61844 0.70450 1.00000
  Br5 Br 0.36586 0.61835 0.29542 1.00000
  Br6 Br 0.61841 0.01574 0.29548 1.00000
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