Navigation

HEAS Data Platform · Materials Science Database

Na5Ge2Bi5

Alexandria ALEX

Alex-ID: agm003373296 · Space group: C2/m (#12)

Basic Information

Formula
Na5Ge2Bi5
Alex-ID
agm003373296
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.66
ų
Cell a
4.5893
Å
Cell b
7.3103
Å
Cell c
14.7996
Å
α angle
127.35
°
β angle
90.00
°
γ angle
108.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Ge2Bi5
Na
5.00 · 41.7%
Ge
2.00 · 16.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.1423
eV/atom
Corrected total energy
-36.9420
eV
Raw total energy
-36.9420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
4.6054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_17_spg12

Decomposition

Ge NaBi

Computed at

2022-02-08 19:54:36.162321

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: agm003373296).

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 agm003373296
data_agm003373296
_cell_length_a     4.58933
_cell_length_b     7.31027
_cell_length_c     14.79957
_cell_angle_alpha  127.34505
_cell_angle_beta   90.00000
_cell_angle_gamma  108.29421
_cell_volume       362.65585
_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 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.66292 0.32584 0.00808 1.00000
  Na3 Na 0.67007 0.34015 0.25419 1.00000
  Na4 Na 0.32993 0.65985 0.74581 1.00000
  Na5 Na 0.33708 0.67416 0.99192 1.00000
  Ge1 Ge 0.03360 0.06719 0.80633 1.00000
  Ge2 Ge 0.96640 0.93281 0.19367 1.00000
  Bi1 Bi 0.14752 0.29504 0.44544 1.00000
  Bi2 Bi 0.65612 0.31225 0.78499 1.00000
  Bi3 Bi 0.34388 0.68775 0.21501 1.00000
  Bi4 Bi 0.85248 0.70496 0.55456 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
Get direct link