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Zr3InN

Alexandria ALEX

Alex-ID: agm003109869 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Zr3InN
Alex-ID
agm003109869
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
212.63
ų
Cell a
3.5830
Å
Cell b
3.5830
Å
Cell c
19.1244
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3InN
N
2.00 · 20.0%
Zr
6.00 · 60.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4349
eV/atom
Formation energy
-0.5428
eV/atom
Corrected total energy
-78.1614
eV
Raw total energy
-78.1614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0576
eV
DOS at Fermi level
13.5623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1087_spg194

Decomposition

Zr3InN

Computed at

2016-02-16 13:17:17

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: agm003109869).

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 agm003109869
data_agm003109869
_cell_length_a     3.58302
_cell_length_b     3.58302
_cell_length_c     19.12439
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       212.62648
_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
  N1 N 0.33333 0.66667 0.75000 1.00000
  N2 N 0.66667 0.33333 0.25000 1.00000
  Zr1 Zr 0.00000 0.00000 0.25000 1.00000
  Zr2 Zr 0.00000 0.00000 0.75000 1.00000
  Zr3 Zr 0.33333 0.66667 0.87693 1.00000
  Zr4 Zr 0.33333 0.66667 0.62307 1.00000
  Zr5 Zr 0.66667 0.33333 0.37693 1.00000
  Zr6 Zr 0.66667 0.33333 0.12307 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
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