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NaIn3Ge2

Alexandria ALEX

Alex-ID: agm072090691 · Space group: P6/mmm (#191)

Basic Information

Formula
NaIn3Ge2
Alex-ID
agm072090691
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
169.73
ų
Cell a
6.8307
Å
Cell b
6.8307
Å
Cell c
4.2005
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIn3Ge2
Na
1.00 · 16.7%
In
3.00 · 50.0%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2007
eV/atom
Formation energy
0.1463
eV/atom
Corrected total energy
-17.9850
eV
Raw total energy
-17.9850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2158_spg38

Decomposition

Ge In NaGe

Computed at

2025-04-13 19:29:40

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: agm072090691).

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 agm072090691
data_agm072090691
_cell_length_a     6.83071
_cell_length_b     6.83071
_cell_length_c     4.20049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       169.73110
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  In3 In 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.66667 0.33333 0.00000 1.00000
  Ge2 Ge 0.33333 0.66667 0.00000 1.00000
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