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Na2Zn2Ga3

Alexandria ALEX

Alex-ID: agm009043549 · Space group: C2/m (#12)

Basic Information

Formula
Na2Zn2Ga3
Alex-ID
agm009043549
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.54
ų
Cell a
5.9512
Å
Cell b
5.9512
Å
Cell c
7.0130
Å
α angle
61.30
°
β angle
61.30
°
γ angle
42.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Zn2Ga3
Na
2.00 · 28.6%
Zn
2.00 · 28.6%
Ga
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-0.0587
eV/atom
Corrected total energy
-14.6936
eV
Raw total energy
-14.6936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1653_spg12

Decomposition

Na7Ga13 NaZn11 NaZn2

Computed at

2024-03-17 15:24:45.690495

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: agm009043549).

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 agm009043549
data_agm009043549
_cell_length_a     5.95123
_cell_length_b     5.95123
_cell_length_c     7.01302
_cell_angle_alpha  61.29856
_cell_angle_beta   61.29856
_cell_angle_gamma  42.39346
_cell_volume       143.53801
_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 0.34425 0.34425 0.28572 1.00000
  Na2 Na 0.65575 0.65575 0.71428 1.00000
  Zn1 Zn 0.91004 0.91004 0.93451 1.00000
  Zn2 Zn 0.08996 0.08996 0.06549 1.00000
  Ga1 Ga 0.64128 0.64128 0.25050 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.35872 0.35872 0.74950 1.00000
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