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Na(GaGe)2

Alexandria ALEX

Alex-ID: agm003389786 · Space group: P-1 (#2)

Basic Information

Formula
Na(GaGe)2
Alex-ID
agm003389786
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
228.20
ų
Cell a
6.5144
Å
Cell b
7.1321
Å
Cell c
7.7205
Å
α angle
64.59
°
β angle
57.39
°
γ angle
49.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(GaGe)2
Na
2.00 · 20.0%
Ga
4.00 · 40.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1089
eV/atom
Formation energy
-0.0046
eV/atom
Corrected total energy
-33.2712
eV
Raw total energy
-33.2712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1056
eV
DOS at Fermi level
2.5428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1921_spg2

Decomposition

NaGaGe NaGa4 Ge

Computed at

2022-02-11 05:53:00.642987

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: agm003389786).

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 agm003389786
data_agm003389786
_cell_length_a     6.51443
_cell_length_b     7.13213
_cell_length_c     7.72050
_cell_angle_alpha  64.59346
_cell_angle_beta   57.38800
_cell_angle_gamma  49.56114
_cell_volume       228.19587
_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 0.85081 0.75209 0.27627 1.00000
  Na2 Na 0.14919 0.24791 0.72374 1.00000
  Ga1 Ga 0.52115 0.72295 0.00361 1.00000
  Ga2 Ga 0.75419 0.26558 0.55175 1.00000
  Ga3 Ga 0.47884 0.27705 0.99639 1.00000
  Ga4 Ga 0.24581 0.73442 0.44825 1.00000
  Ge1 Ge 0.57130 0.32335 0.26828 1.00000
  Ge2 Ge 0.88501 0.85544 0.82156 1.00000
  Ge3 Ge 0.11499 0.14456 0.17844 1.00000
  Ge4 Ge 0.42870 0.67665 0.73172 1.00000
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