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Na8Zn4Ge

Alexandria ALEX

Alex-ID: agm098009366 · Space group: Pm (#6)

Basic Information

Formula
Na8Zn4Ge
Alex-ID
agm098009366
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
335.76
ų
Cell a
4.6532
Å
Cell b
10.5310
Å
Cell c
7.5616
Å
α angle
64.98
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8Zn4Ge
Na
8.00 · 61.5%
Zn
4.00 · 30.8%
Ge
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
0.0282
eV/atom
Corrected total energy
-19.9156
eV
Raw total energy
-19.9156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0247
eV
DOS at Fermi level
4.2054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1202_spg6

Decomposition

NaZn2 Na2ZnGe Na

Computed at

2025-06-17 00:39:07

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: agm098009366).

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 agm098009366
data_agm098009366
_cell_length_a     4.65323
_cell_length_b     10.53103
_cell_length_c     7.56158
_cell_angle_alpha  64.97523
_cell_angle_beta   89.99930
_cell_angle_gamma  89.99265
_cell_volume       335.75789
_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 0.11543 0.15016 0.13565 1.00000
  Na2 Na 0.61537 0.51453 0.37280 1.00000
  Na3 Na 0.11551 0.64353 0.63896 1.00000
  Na4 Na 0.11546 0.28189 0.63519 1.00000
  Na5 Na 0.61540 0.87423 0.29795 1.00000
  Na6 Na 0.61536 0.16046 0.44497 1.00000
  Na7 Na 0.61538 0.39430 0.91985 1.00000
  Na8 Na 0.61531 0.78437 0.86879 1.00000
  Zn1 Zn 0.11543 0.96897 0.92086 1.00000
  Zn2 Zn 0.11527 0.70587 0.16720 1.00000
  Zn3 Zn 0.11525 0.47234 0.13266 1.00000
  Zn4 Zn 0.11513 0.94971 0.58488 1.00000
  Ge1 Ge 0.61569 0.09964 0.88024 1.00000
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