Navigation

HEAS Data Platform · Materials Science Database

Rb3Ti3Zn2

Alexandria ALEX

Alex-ID: agm009398458 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Rb3Ti3Zn2
Alex-ID
agm009398458
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
220.01
ų
Cell a
8.9918
Å
Cell b
8.9918
Å
Cell c
3.1421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ti3Zn2
Rb
3.00 · 37.5%
Ti
3.00 · 37.5%
Zn
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0404
eV/atom
Formation energy
0.9329
eV/atom
Corrected total energy
-21.6809
eV
Raw total energy
-21.6809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8759
Total magnetisation
6.5733
μB

Additional Information

Prototype ID

A2B3C3_0_spg189

Decomposition

Ti3Zn2 Rb

Computed at

2024-07-14 01:40:51.806018

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: agm009398458).

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 agm009398458
data_agm009398458
_cell_length_a     8.99175
_cell_length_b     8.99175
_cell_length_c     3.14207
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       220.00625
_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 0.22783 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.22783 0.00000 1.00000
  Rb3 Rb 0.77217 0.77217 0.00000 1.00000
  Ti1 Ti 0.55877 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.55877 0.50000 1.00000
  Ti3 Ti 0.44123 0.44123 0.50000 1.00000
  Zn1 Zn 0.33333 0.66667 0.00000 1.00000
  Zn2 Zn 0.66667 0.33333 0.00000 1.00000
Get direct link