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Zr12In3Ga

Alexandria ALEX

Alex-ID: agm005898685 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zr12In3Ga
Alex-ID
agm005898685
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
351.88
ų
Cell a
4.4532
Å
Cell b
4.4532
Å
Cell c
17.7436
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr12In3Ga
Zr
12.00 · 75.0%
In
3.00 · 18.8%
Ga
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.2593
eV/atom
Corrected total energy
-118.0641
eV
Raw total energy
-118.0641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
14.3886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Zr2Ga Zr3In Zr

Computed at

2023-07-21 09:42:04.675707

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: agm005898685).

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 agm005898685
data_agm005898685
_cell_length_a     4.45325
_cell_length_b     4.45325
_cell_length_c     17.74364
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.88153
_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 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.24648 1.00000
  Zr3 Zr 0.50000 0.50000 0.50000 1.00000
  Zr4 Zr 0.50000 0.50000 0.75352 1.00000
  Zr5 Zr 0.50000 0.00000 0.11931 1.00000
  Zr6 Zr 0.50000 0.00000 0.37340 1.00000
  Zr7 Zr 0.50000 0.00000 0.62660 1.00000
  Zr8 Zr 0.50000 0.00000 0.88069 1.00000
  Zr9 Zr 0.00000 0.50000 0.11931 1.00000
  Zr10 Zr 0.00000 0.50000 0.37340 1.00000
  Zr11 Zr 0.00000 0.50000 0.62660 1.00000
  Zr12 Zr 0.00000 0.50000 0.88069 1.00000
  In1 In 0.00000 0.00000 0.24674 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.00000 0.00000 0.75326 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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