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Na3Ga5Bi

Alexandria ALEX

Alex-ID: agm072585261 · Space group: Cm (#8)

Basic Information

Formula
Na3Ga5Bi
Alex-ID
agm072585261
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
211.18
ų
Cell a
5.6000
Å
Cell b
5.3752
Å
Cell c
8.1673
Å
α angle
90.61
°
β angle
80.03
°
γ angle
61.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ga5Bi
Na
3.00 · 33.3%
Ga
5.00 · 55.6%
Bi
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-0.1150
eV/atom
Corrected total energy
-24.0200
eV
Raw total energy
-24.0200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_875_spg8

Decomposition

Na3Bi NaGa4 NaBi

Computed at

2024-09-24 15:28:13.993423

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: agm072585261).

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 agm072585261
data_agm072585261
_cell_length_a     5.60001
_cell_length_b     5.37516
_cell_length_c     8.16733
_cell_angle_alpha  90.60739
_cell_angle_beta   80.02738
_cell_angle_gamma  61.32444
_cell_volume       211.18039
_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 0.64816 0.50645 0.41073 1.00000
  Na2 Na 0.48827 0.59242 0.87807 1.00000
  Na3 Na 0.09820 0.28843 0.01573 1.00000
  Ga1 Ga 0.05345 0.55907 0.65204 1.00000
  Ga2 Ga 0.55298 0.05745 0.64829 1.00000
  Ga3 Ga 0.29471 0.18114 0.35303 1.00000
  Ga4 Ga 0.05471 0.05293 0.65193 1.00000
  Ga5 Ga 0.07038 0.79385 0.32446 1.00000
  Bi1 Bi 0.73910 0.96824 0.06576 1.00000
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