Navigation

HEAS Data Platform · Materials Science Database

Na4Zn2Ge5

Alexandria ALEX

Alex-ID: agm003366367 · Space group: P2/m (#10)

Basic Information

Formula
Na4Zn2Ge5
Alex-ID
agm003366367
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
223.13
ų
Cell a
3.0950
Å
Cell b
7.3114
Å
Cell c
9.8743
Å
α angle
93.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Zn2Ge5
Na
4.00 · 36.4%
Zn
2.00 · 18.2%
Ge
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1772
eV/atom
Formation energy
0.0473
eV/atom
Corrected total energy
-30.3988
eV
Raw total energy
-30.3988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
4.1273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_190_spg10

Decomposition

Na(ZnGe)2 NaGe

Computed at

2022-02-05 09:11:37.074887

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: agm003366367).

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 agm003366367
data_agm003366367
_cell_length_a     3.09504
_cell_length_b     7.31142
_cell_length_c     9.87427
_cell_angle_alpha  93.04710
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.13026
_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 0.69917 0.55140 1.00000
  Na2 Na 0.50000 0.15317 0.90244 1.00000
  Na3 Na 0.50000 0.30083 0.44860 1.00000
  Na4 Na 0.50000 0.84683 0.09756 1.00000
  Zn1 Zn 0.00000 0.04901 0.63731 1.00000
  Zn2 Zn 0.00000 0.95099 0.36269 1.00000
  Ge1 Ge 0.00000 0.58331 0.27296 1.00000
  Ge2 Ge 0.00000 0.21670 0.18018 1.00000
  Ge3 Ge 0.00000 0.50000 0.00000 1.00000
  Ge4 Ge 0.00000 0.78330 0.81982 1.00000
  Ge5 Ge 0.00000 0.41669 0.72704 1.00000
Get direct link