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Zr2In13Ni6

Alexandria ALEX

Alex-ID: agm007931442 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Zr2In13Ni6
Alex-ID
agm007931442
Elements
3
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.69
ų
Cell a
8.5815
Å
Cell b
8.5815
Å
Cell c
13.0657
Å
α angle
61.25
°
β angle
61.25
°
γ angle
28.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2In13Ni6
Zr
2.00 · 9.5%
In
13.00 · 61.9%
Ni
6.00 · 28.6%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-0.1129
eV/atom
Corrected total energy
-90.1754
eV
Raw total energy
-90.1754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C13_3_spg12

Decomposition

ZrInNi In3Ni2 In

Computed at

2024-03-17 19:09:03.671659

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: agm007931442).

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 agm007931442
data_agm007931442
_cell_length_a     8.58149
_cell_length_b     8.58149
_cell_length_c     13.06566
_cell_angle_alpha  61.25075
_cell_angle_beta   61.25075
_cell_angle_gamma  28.74779
_cell_volume       401.69232
_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 0.83090 0.83090 0.76842 1.00000
  Zr2 Zr 0.16910 0.16910 0.23158 1.00000
  In1 In 0.79381 0.79381 0.04189 1.00000
  In2 In 0.00181 0.00181 0.83448 1.00000
  In3 In 0.69673 0.69673 0.63034 1.00000
  In4 In 0.51025 0.51025 0.32543 1.00000
  In5 In 0.34295 0.34295 0.58067 1.00000
  In6 In 0.20619 0.20619 0.95811 1.00000
  In7 In 0.39928 0.39928 0.09328 1.00000
  In8 In 0.99819 0.99819 0.16552 1.00000
  In9 In 0.00000 0.00000 0.50000 1.00000
  In10 In 0.65705 0.65705 0.41933 1.00000
  In11 In 0.30327 0.30327 0.36966 1.00000
  In12 In 0.60072 0.60072 0.90672 1.00000
  In13 In 0.48975 0.48975 0.67457 1.00000
  Ni1 Ni 0.81910 0.81910 0.23163 1.00000
  Ni2 Ni 0.18090 0.18090 0.76837 1.00000
  Ni3 Ni 0.11502 0.11502 0.58207 1.00000
  Ni4 Ni 0.38228 0.38228 0.89921 1.00000
  Ni5 Ni 0.61772 0.61772 0.10079 1.00000
  Ni6 Ni 0.88498 0.88498 0.41793 1.00000
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