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Rb2Zr2Ti

Alexandria ALEX

Alex-ID: agm003024809 · Space group: P4/mbm (#127)

Basic Information

Formula
Rb2Zr2Ti
Alex-ID
agm003024809
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
354.07
ų
Cell a
10.7121
Å
Cell b
10.7121
Å
Cell c
3.0856
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Zr2Ti
Rb
4.00 · 40.0%
Zr
4.00 · 40.0%
Ti
2.00 · 20.0%

Energy & Stability

Energy above hull
1.6511
eV/atom
Formation energy
1.6511
eV/atom
Corrected total energy
-37.3420
eV
Raw total energy
-37.3420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
14.9324
Total magnetisation
2.4999
μB

Additional Information

Prototype ID

AB2C2_587_spg127

Decomposition

Rb Zr Ti

Computed at

2016-12-05 17:36:36

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: agm003024809).

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 agm003024809
data_agm003024809
_cell_length_a     10.71214
_cell_length_b     10.71214
_cell_length_c     3.08556
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.06773
_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 0.20548 0.70548 0.50000 1.00000
  Rb2 Rb 0.70548 0.79452 0.50000 1.00000
  Rb3 Rb 0.79452 0.29452 0.50000 1.00000
  Rb4 Rb 0.29452 0.20548 0.50000 1.00000
  Zr1 Zr 0.41068 0.91068 0.00000 1.00000
  Zr2 Zr 0.91068 0.58932 0.00000 1.00000
  Zr3 Zr 0.58932 0.08932 0.00000 1.00000
  Zr4 Zr 0.08932 0.41068 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
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