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RbTaBi2

Alexandria ALEX

Alex-ID: agm002879809 · Space group: I-42d (#122)

Basic Information

Formula
RbTaBi2
Alex-ID
agm002879809
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
392.79
ų
Cell a
7.9240
Å
Cell b
7.9240
Å
Cell c
8.3981
Å
α angle
61.85
°
β angle
61.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTaBi2
Bi
4.00 · 50.0%
Rb
2.00 · 25.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6462
eV/atom
Formation energy
0.3939
eV/atom
Corrected total energy
-38.0127
eV
Raw total energy
-38.0127
eV

Electronic Structure

Indirect band gap
0.0274
eV
Direct band gap
0.1281
eV
DOS at Fermi level
0.2495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

RbBi2 Ta

Computed at

2016-03-17 12:11:21

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: agm002879809).

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 agm002879809
data_agm002879809
_cell_length_a     7.92404
_cell_length_b     7.92404
_cell_length_c     8.39811
_cell_angle_alpha  61.85041
_cell_angle_beta   61.85041
_cell_angle_gamma  90.00000
_cell_volume       392.79484
_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
  Bi1 Bi 0.75010 0.12500 0.25000 1.00000
  Bi2 Bi 0.99990 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.24990 0.75000 1.00000
  Bi4 Bi 0.87500 0.00010 0.75000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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