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Zr3NbGa3

Alexandria ALEX

Alex-ID: agm003545127 · Space group: C2/m (#12)

Basic Information

Formula
Zr3NbGa3
Alex-ID
agm003545127
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.36
ų
Cell a
5.7221
Å
Cell b
5.7221
Å
Cell c
8.7909
Å
α angle
90.45
°
β angle
90.45
°
γ angle
105.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3NbGa3
Zr
6.00 · 42.9%
Nb
2.00 · 14.3%
Ga
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2350
eV/atom
Formation energy
-0.3209
eV/atom
Corrected total energy
-94.0974
eV
Raw total energy
-94.0974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
12.6022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_296_spg12

Decomposition

Zr3Nb2Ga3 ZrGa

Computed at

2022-03-24 16:45:49.750268

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: agm003545127).

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 agm003545127
data_agm003545127
_cell_length_a     5.72207
_cell_length_b     5.72207
_cell_length_c     8.79089
_cell_angle_alpha  90.45267
_cell_angle_beta   90.45267
_cell_angle_gamma  105.48689
_cell_volume       277.35754
_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
  Zr1 Zr 0.55973 0.55973 0.31491 1.00000
  Zr2 Zr 0.18388 0.81612 0.50000 1.00000
  Zr3 Zr 0.81612 0.18388 0.50000 1.00000
  Zr4 Zr 0.24967 0.75033 0.00000 1.00000
  Zr5 Zr 0.75033 0.24967 0.00000 1.00000
  Zr6 Zr 0.44027 0.44027 0.68509 1.00000
  Nb1 Nb 0.73731 0.73731 0.98163 1.00000
  Nb2 Nb 0.26269 0.26269 0.01837 1.00000
  Ga1 Ga 0.97076 0.97076 0.23478 1.00000
  Ga2 Ga 0.96298 0.52130 0.74489 1.00000
  Ga3 Ga 0.52130 0.96298 0.74489 1.00000
  Ga4 Ga 0.03702 0.47870 0.25511 1.00000
  Ga5 Ga 0.47870 0.03702 0.25511 1.00000
  Ga6 Ga 0.02924 0.02924 0.76522 1.00000
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