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Zr12In4Ge

Alexandria ALEX

Alex-ID: agm099427705 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zr12In4Ge
Alex-ID
agm099427705
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
391.32
ų
Cell a
8.9967
Å
Cell b
8.9967
Å
Cell c
4.8347
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr12In4Ge
Zr
12.00 · 70.6%
In
4.00 · 23.5%
Ge
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1797
eV/atom
Formation energy
-0.1532
eV/atom
Corrected total energy
-120.8787
eV
Raw total energy
-120.8787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Zr2Ge Zr3In ZrIn

Computed at

2025-04-15 14:10:21

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: agm099427705).

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 agm099427705
data_agm099427705
_cell_length_a     8.99669
_cell_length_b     8.99669
_cell_length_c     4.83472
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.32441
_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 0.21128 0.50000 1.00000
  Zr2 Zr 0.00000 0.23799 0.50000 1.00000
  Zr3 Zr 0.50000 0.78872 0.50000 1.00000
  Zr4 Zr 0.00000 0.76201 0.50000 1.00000
  Zr5 Zr 0.21128 0.50000 0.50000 1.00000
  Zr6 Zr 0.78872 0.50000 0.50000 1.00000
  Zr7 Zr 0.23799 0.00000 0.50000 1.00000
  Zr8 Zr 0.76201 0.00000 0.50000 1.00000
  Zr9 Zr 0.50000 0.50000 0.00000 1.00000
  Zr10 Zr 0.00000 0.50000 0.00000 1.00000
  Zr11 Zr 0.50000 0.00000 0.00000 1.00000
  Zr12 Zr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.25136 0.25136 0.00000 1.00000
  In2 In 0.74864 0.25136 0.00000 1.00000
  In3 In 0.25136 0.74864 0.00000 1.00000
  In4 In 0.74864 0.74864 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
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