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Cs2Ba(NaBi)2

Alexandria ALEX

Alex-ID: agm024483480 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Ba(NaBi)2
Alex-ID
agm024483480
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
315.16
ų
Cell a
11.8086
Å
Cell b
11.8086
Å
Cell c
11.8086
Å
α angle
27.75
°
β angle
27.75
°
γ angle
27.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ba(NaBi)2
Cs
2.00 · 28.6%
Ba
1.00 · 14.3%
Na
2.00 · 28.6%
Bi
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.5117
eV/atom
Corrected total energy
-17.6175
eV
Raw total energy
-17.6175
eV

Electronic Structure

Indirect band gap
0.1114
eV
Direct band gap
0.1794
eV
DOS at Fermi level
1.7325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Cs2NaBi BaNaBi

Computed at

2025-04-18 16:09:02

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: agm024483480).

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 agm024483480
data_agm024483480
_cell_length_a     11.80858
_cell_length_b     11.80858
_cell_length_c     11.80858
_cell_angle_alpha  27.74829
_cell_angle_beta   27.74829
_cell_angle_gamma  27.74829
_cell_volume       315.15555
_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
  Cs1 Cs 0.87407 0.87407 0.87407 1.00000
  Cs2 Cs 0.12593 0.12593 0.12593 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.38327 0.38327 0.38327 1.00000
  Na2 Na 0.61673 0.61673 0.61673 1.00000
  Bi1 Bi 0.27280 0.27280 0.27280 1.00000
  Bi2 Bi 0.72720 0.72720 0.72720 1.00000
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