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NaSiGe3

Alexandria ALEX

Alex-ID: agm003722892 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NaSiGe3
Alex-ID
agm003722892
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
468.81
ų
Cell a
7.3295
Å
Cell b
7.3295
Å
Cell c
10.0542
Å
α angle
100.84
°
β angle
100.84
°
γ angle
112.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSiGe3
Na
4.00 · 20.0%
Si
4.00 · 20.0%
Ge
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2747
eV/atom
Formation energy
0.2094
eV/atom
Corrected total energy
-78.1877
eV
Raw total energy
-78.1877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
8.0599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6560_spg15

Decomposition

Ge Si NaGe

Computed at

2022-04-16 06:21:14.635240

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: agm003722892).

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 agm003722892
data_agm003722892
_cell_length_a     7.32946
_cell_length_b     7.32946
_cell_length_c     10.05420
_cell_angle_alpha  100.84114
_cell_angle_beta   100.84114
_cell_angle_gamma  112.67363
_cell_volume       468.81040
_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 0.12520 0.87480 0.25000 1.00000
  Na2 Na 0.87480 0.12520 0.75000 1.00000
  Na3 Na 0.63027 0.36973 0.25000 1.00000
  Na4 Na 0.36973 0.63027 0.75000 1.00000
  Si1 Si 0.79154 0.51176 0.75742 1.00000
  Si2 Si 0.48824 0.20846 0.74258 1.00000
  Si3 Si 0.20846 0.48824 0.24258 1.00000
  Si4 Si 0.51176 0.79154 0.25742 1.00000
  Ge1 Ge 0.05313 0.88543 0.90062 1.00000
  Ge2 Ge 0.11457 0.94687 0.59938 1.00000
  Ge3 Ge 0.94687 0.11457 0.09938 1.00000
  Ge4 Ge 0.88543 0.05313 0.40062 1.00000
  Ge5 Ge 0.87680 0.37623 0.54470 1.00000
  Ge6 Ge 0.62377 0.12320 0.95530 1.00000
  Ge7 Ge 0.12320 0.62377 0.45530 1.00000
  Ge8 Ge 0.37623 0.87680 0.04470 1.00000
  Ge9 Ge 0.62738 0.68718 0.05220 1.00000
  Ge10 Ge 0.31282 0.37262 0.44780 1.00000
  Ge11 Ge 0.37262 0.31282 0.94780 1.00000
  Ge12 Ge 0.68718 0.62738 0.55220 1.00000
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