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Rb2NaYBi2

Alexandria ALEX

Alex-ID: agm048855064 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Rb2NaYBi2
Alex-ID
agm048855064
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
508.20
ų
Cell a
7.6545
Å
Cell b
7.6672
Å
Cell c
10.2100
Å
α angle
112.04
°
β angle
111.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NaYBi2
Rb
4.00 · 33.3%
Na
2.00 · 16.7%
Y
2.00 · 16.7%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5718
eV/atom
Corrected total energy
-41.8203
eV
Raw total energy
-41.8203
eV

Electronic Structure

Indirect band gap
0.5913
eV
Direct band gap
0.9545
eV
DOS at Fermi level
-0.0410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_615_spg72

Decomposition

Rb2NaYBi2

Computed at

2024-12-05 11:43:52

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: agm048855064).

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 agm048855064
data_agm048855064
_cell_length_a     7.65449
_cell_length_b     7.66719
_cell_length_c     10.20999
_cell_angle_alpha  112.03778
_cell_angle_beta   111.96587
_cell_angle_gamma  89.99580
_cell_volume       508.20330
_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 0.95838 0.17650 0.35347 1.00000
  Rb2 Rb 0.04162 0.82350 0.64653 1.00000
  Rb3 Rb 0.60475 0.32314 0.64594 1.00000
  Rb4 Rb 0.39525 0.67686 0.35406 1.00000
  Na1 Na 0.00001 0.25027 0.00001 1.00000
  Na2 Na 0.99999 0.74973 0.99999 1.00000
  Y1 Y 0.50005 0.24999 0.99996 1.00000
  Y2 Y 0.49995 0.75001 0.00004 1.00000
  Bi1 Bi 0.37426 0.10088 0.20193 1.00000
  Bi2 Bi 0.82720 0.60103 0.20220 1.00000
  Bi3 Bi 0.17280 0.39897 0.79780 1.00000
  Bi4 Bi 0.62574 0.89912 0.79807 1.00000
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