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Zr4ZnIn3

Alexandria ALEX

Alex-ID: agm005991389 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr4ZnIn3
Alex-ID
agm005991389
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
170.74
ų
Cell a
4.4217
Å
Cell b
4.4217
Å
Cell c
9.2747
Å
α angle
103.77
°
β angle
103.77
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4ZnIn3
Zn
1.00 · 12.5%
Zr
4.00 · 50.0%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.2788
eV/atom
Corrected total energy
-46.0102
eV
Raw total energy
-46.0102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_418_spg12

Decomposition

Zr2Zn2In Zr3In ZrIn

Computed at

2023-10-20 03:58:13

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: agm005991389).

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 agm005991389
data_agm005991389
_cell_length_a     4.42174
_cell_length_b     4.42169
_cell_length_c     9.27468
_cell_angle_alpha  103.77072
_cell_angle_beta   103.77110
_cell_angle_gamma  90.06407
_cell_volume       170.73832
_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
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zr1 Zr 0.37939 0.37938 0.75886 1.00000
  Zr2 Zr 0.62061 0.62062 0.24114 1.00000
  Zr3 Zr 0.12062 0.12060 0.24114 1.00000
  Zr4 Zr 0.87938 0.87940 0.75886 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.75007 0.25007 0.50016 1.00000
  In3 In 0.24993 0.74993 0.49984 1.00000
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