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Na2Cd6Bi

Alexandria ALEX

Alex-ID: agm005668465 · Space group: P-3m1 (#164)

Basic Information

Formula
Na2Cd6Bi
Alex-ID
agm005668465
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
243.41
ų
Cell a
6.1290
Å
Cell b
6.1291
Å
Cell c
7.4823
Å
α angle
90.00
°
β angle
89.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cd6Bi
Na
2.00 · 22.2%
Cd
6.00 · 66.7%
Bi
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-0.0755
eV/atom
Corrected total energy
-12.7403
eV
Raw total energy
-12.7403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Na2Cd11 Na3Bi NaCdBi

Computed at

2023-07-12 21:30:28.867236

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: agm005668465).

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 agm005668465
data_agm005668465
_cell_length_a     6.12899
_cell_length_b     6.12905
_cell_length_c     7.48229
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99122
_cell_angle_gamma  59.99968
_cell_volume       243.41433
_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
  Na1 Na 0.66663 0.66669 0.09711 1.00000
  Na2 Na 0.33337 0.33331 0.90289 1.00000
  Cd1 Cd 0.82532 0.82530 0.65688 1.00000
  Cd2 Cd 0.34936 0.82532 0.65678 1.00000
  Cd3 Cd 0.82532 0.34938 0.65688 1.00000
  Cd4 Cd 0.17468 0.17470 0.34312 1.00000
  Cd5 Cd 0.65064 0.17468 0.34322 1.00000
  Cd6 Cd 0.17468 0.65062 0.34312 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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