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NaZnFeGe2

Alexandria ALEX

Alex-ID: agm001663141 · Space group: P4/mmm (#123)

Basic Information

Formula
NaZnFeGe2
Alex-ID
agm001663141
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
98.05
ų
Cell a
4.5358
Å
Cell b
4.5358
Å
Cell c
4.7656
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZnFeGe2
Na
1.00 · 20.0%
Ge
2.00 · 40.0%
Zn
1.00 · 20.0%
Fe
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
0.0157
eV/atom
Corrected total energy
-20.2163
eV
Raw total energy
-20.2163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
2.3411
Total magnetisation
1.0451
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

NaZn11 Na(ZnGe)2 NaGe FeGe

Computed at

2020-03-17 20:34:28

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: agm001663141).

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 agm001663141
data_agm001663141
_cell_length_a     4.53582
_cell_length_b     4.53582
_cell_length_c     4.76564
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       98.04672
_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 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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