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NaZn5Ga2

Alexandria ALEX

Alex-ID: agm003476201 · Space group: Immm (#71)

Basic Information

Formula
NaZn5Ga2
Alex-ID
agm003476201
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
146.23
ų
Cell a
3.9334
Å
Cell b
6.5798
Å
Cell c
6.5798
Å
α angle
66.89
°
β angle
72.61
°
γ angle
72.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZn5Ga2
Na
1.00 · 12.5%
Zn
5.00 · 62.5%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.0261
eV/atom
Corrected total energy
-13.9777
eV
Raw total energy
-13.9777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Na7Ga13 NaZn11 NaGa4

Computed at

2022-02-21 05:42:51.112189

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: agm003476201).

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 agm003476201
data_agm003476201
_cell_length_a     3.93338
_cell_length_b     6.57978
_cell_length_c     6.57978
_cell_angle_alpha  66.88564
_cell_angle_beta   72.60849
_cell_angle_gamma  72.60849
_cell_volume       146.22650
_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
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.63028 0.55810 0.18133 1.00000
  Zn3 Zn 0.36972 0.44190 0.81867 1.00000
  Zn4 Zn 0.36972 0.81867 0.44190 1.00000
  Zn5 Zn 0.63028 0.18133 0.55810 1.00000
  Ga1 Ga 0.74341 0.75659 0.75659 1.00000
  Ga2 Ga 0.25659 0.24341 0.24341 1.00000
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