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Zr4InMo3N8

Alexandria ALEX

Alex-ID: agm047737697 · Space group: R-3m (#166)

Basic Information

Formula
Zr4InMo3N8
Alex-ID
agm047737697
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.52
ų
Cell a
6.2894
Å
Cell b
6.2894
Å
Cell c
6.2894
Å
α angle
62.45
°
β angle
62.45
°
γ angle
62.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4InMo3N8
Zr
4.00 · 25.0%
In
1.00 · 6.3%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2617
eV/atom
Formation energy
-0.9422
eV/atom
Corrected total energy
-148.1510
eV
Raw total energy
-148.1510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0861
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Zr3N4 MoN2 ZrMoN2 In

Computed at

2024-10-15 13:32:46.643693

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: agm047737697).

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 agm047737697
data_agm047737697
_cell_length_a     6.28945
_cell_length_b     6.28945
_cell_length_c     6.28945
_cell_angle_alpha  62.44762
_cell_angle_beta   62.44762
_cell_angle_gamma  62.44762
_cell_volume       185.52238
_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 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Zr4 Zr 0.00000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  Mo3 Mo 0.00000 0.50000 0.50000 1.00000
  N1 N 0.75123 0.24821 0.75123 1.00000
  N2 N 0.75123 0.75123 0.24821 1.00000
  N3 N 0.74757 0.74757 0.74757 1.00000
  N4 N 0.24821 0.75123 0.75123 1.00000
  N5 N 0.75179 0.24877 0.24877 1.00000
  N6 N 0.25243 0.25243 0.25243 1.00000
  N7 N 0.24877 0.24877 0.75179 1.00000
  N8 N 0.24877 0.75179 0.24877 1.00000
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