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NaZr2Ga

Alexandria ALEX

Alex-ID: agm002864097 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
NaZr2Ga
Alex-ID
agm002864097
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
181.17
ų
Cell a
7.9802
Å
Cell b
7.9802
Å
Cell c
6.3194
Å
α angle
50.85
°
β angle
50.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZr2Ga
Na
2.00 · 25.0%
Ga
2.00 · 25.0%
Zr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7372
eV/atom
Formation energy
0.3876
eV/atom
Corrected total energy
-39.7887
eV
Raw total energy
-39.7887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4919
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Zr2Ga Na

Computed at

2023-03-26 08:04:02.392622

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: agm002864097).

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 agm002864097
data_agm002864097
_cell_length_a     7.98018
_cell_length_b     7.98018
_cell_length_c     6.31943
_cell_angle_alpha  50.84649
_cell_angle_beta   50.84649
_cell_angle_gamma  90.00000
_cell_volume       181.17380
_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 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.65112 0.12500 0.25000 1.00000
  Zr2 Zr 0.09888 0.62500 0.25000 1.00000
  Zr3 Zr 0.37500 0.34888 0.75000 1.00000
  Zr4 Zr 0.87500 0.90112 0.75000 1.00000
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