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Na5CaBi6

Alexandria ALEX

Alex-ID: agm006138201 · Space group: Cmmm (#65)

Basic Information

Formula
Na5CaBi6
Alex-ID
agm006138201
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
351.68
ų
Cell a
4.8709
Å
Cell b
9.6656
Å
Cell c
7.8467
Å
α angle
90.00
°
β angle
72.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5CaBi6
Na
5.00 · 41.7%
Ca
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.3840
eV/atom
Corrected total energy
-36.4916
eV
Raw total energy
-36.4916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_178_spg10

Decomposition

Na5CaBi6

Computed at

2023-09-17 19:04:35.208621

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: agm006138201).

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 agm006138201
data_agm006138201
_cell_length_a     4.87094
_cell_length_b     9.66564
_cell_length_c     7.84673
_cell_angle_alpha  90.00029
_cell_angle_beta   72.16635
_cell_angle_gamma  90.00115
_cell_volume       351.67880
_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 0.66742 0.50000 0.66523 1.00000
  Na2 Na 0.32634 1.00000 0.34776 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Na4 Na 0.67366 0.00000 0.65224 1.00000
  Na5 Na 0.33258 0.50000 0.33477 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.83395 0.75161 0.33195 1.00000
  Bi2 Bi 0.83402 0.24839 0.33195 1.00000
  Bi3 Bi 0.50003 0.24664 0.00000 1.00000
  Bi4 Bi 0.49997 0.75336 1.00000 1.00000
  Bi5 Bi 0.16598 0.75161 0.66805 1.00000
  Bi6 Bi 0.16605 0.24839 0.66805 1.00000
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