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Rb2TiIrSe

Alexandria ALEX

Alex-ID: agm001574475 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Rb2TiIrSe
Alex-ID
agm001574475
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
204.40
ų
Cell a
6.7313
Å
Cell b
4.5111
Å
Cell c
6.7313
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TiIrSe
Ir
1.00 · 20.0%
Se
1.00 · 20.0%
Rb
2.00 · 40.0%
Ti
1.00 · 20.0%

Energy & Stability

Energy above hull
1.7186
eV/atom
Formation energy
0.7399
eV/atom
Corrected total energy
-18.4821
eV
Raw total energy
-18.4821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
4.9496
Total magnetisation
2.7644
μB

Additional Information

Prototype ID

ABCD2_23_spg123

Decomposition

TiIr Rb2Se

Computed at

2016-11-22 09:05:21

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: agm001574475).

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 agm001574475
data_agm001574475
_cell_length_a     6.73127
_cell_length_b     4.51106
_cell_length_c     6.73127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.39605
_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
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.50000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
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