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Zr5AlIn

Alexandria ALEX

Alex-ID: agm003761069 · Space group: C2/c (#15)

Basic Information

Formula
Zr5AlIn
Alex-ID
agm003761069
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
322.19
ų
Cell a
5.9951
Å
Cell b
5.9951
Å
Cell c
11.5320
Å
α angle
68.53
°
β angle
68.53
°
γ angle
58.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5AlIn
Zr
10.00 · 71.4%
Al
2.00 · 14.3%
In
2.00 · 14.3%

Energy & Stability

Energy above hull
0.3486
eV/atom
Formation energy
0.0522
eV/atom
Corrected total energy
-97.7807
eV
Raw total energy
-97.7807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
11.9664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_392_spg15

Decomposition

Zr15AlIn4 Zr6AlIn Zr4Al3

Computed at

2022-04-19 13:19:26.087244

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: agm003761069).

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 agm003761069
data_agm003761069
_cell_length_a     5.99513
_cell_length_b     5.99513
_cell_length_c     11.53203
_cell_angle_alpha  68.53411
_cell_angle_beta   68.53411
_cell_angle_gamma  58.94644
_cell_volume       322.18515
_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 0.63215 0.87285 0.21969 1.00000
  Zr2 Zr 0.30701 0.33666 0.51144 1.00000
  Zr3 Zr 0.87285 0.63215 0.71969 1.00000
  Zr4 Zr 0.16823 0.83177 0.25000 1.00000
  Zr5 Zr 0.66334 0.69299 0.98856 1.00000
  Zr6 Zr 0.33666 0.30701 0.01144 1.00000
  Zr7 Zr 0.83177 0.16823 0.75000 1.00000
  Zr8 Zr 0.12715 0.36785 0.28031 1.00000
  Zr9 Zr 0.69299 0.66334 0.48856 1.00000
  Zr10 Zr 0.36785 0.12715 0.78031 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  In1 In 0.67348 0.32652 0.25000 1.00000
  In2 In 0.32652 0.67348 0.75000 1.00000
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