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Na2Ga7Bi3

Alexandria ALEX

Alex-ID: agm025992199 · Space group: C2/m (#12)

Basic Information

Formula
Na2Ga7Bi3
Alex-ID
agm025992199
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.02
ų
Cell a
5.9247
Å
Cell b
5.9247
Å
Cell c
10.3147
Å
α angle
72.82
°
β angle
107.18
°
γ angle
121.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ga7Bi3
Na
2.00 · 16.7%
Ga
7.00 · 58.3%
Bi
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
0.0387
eV/atom
Corrected total energy
-35.0212
eV
Raw total energy
-35.0212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0434
eV
DOS at Fermi level
3.5577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_78_spg166

Decomposition

NaGa4 Bi NaBi

Computed at

2025-05-17 02:46:27

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: agm025992199).

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 agm025992199
data_agm025992199
_cell_length_a     5.92475
_cell_length_b     5.92475
_cell_length_c     10.31473
_cell_angle_alpha  72.81945
_cell_angle_beta   107.18055
_cell_angle_gamma  121.31928
_cell_volume       291.01522
_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 0.66554 0.33446 0.49778 1.00000
  Na2 Na 0.33446 0.66554 0.50222 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.40539 0.08230 0.22635 1.00000
  Ga3 Ga 0.91770 0.59461 0.22635 1.00000
  Ga4 Ga 0.40543 0.59457 0.22678 1.00000
  Ga5 Ga 0.59461 0.91770 0.77365 1.00000
  Ga6 Ga 0.59457 0.40543 0.77322 1.00000
  Ga7 Ga 0.08230 0.40539 0.77365 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.85387 0.14613 0.08053 1.00000
  Bi3 Bi 0.14613 0.85387 0.91947 1.00000
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