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Zr3Ag(MoN3)2

Alexandria ALEX

Alex-ID: agm030331397 · Space group: C2/m (#12)

Basic Information

Formula
Zr3Ag(MoN3)2
Alex-ID
agm030331397
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.57
ų
Cell a
7.0980
Å
Cell b
7.0980
Å
Cell c
6.2946
Å
α angle
79.88
°
β angle
79.88
°
γ angle
26.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Ag(MoN3)2
Zr
3.00 · 25.0%
Ag
1.00 · 8.3%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2594
eV/atom
Formation energy
-0.9283
eV/atom
Corrected total energy
-109.0123
eV
Raw total energy
-109.0123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

Zr3N4 MoN2 ZrMoN2 Ag

Computed at

2024-10-15 05:54:12.035570

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: agm030331397).

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 agm030331397
data_agm030331397
_cell_length_a     7.09803
_cell_length_b     7.09803
_cell_length_c     6.29459
_cell_angle_alpha  79.87974
_cell_angle_beta   79.87974
_cell_angle_gamma  26.78679
_cell_volume       140.57254
_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 0.00000 1.00000
  Zr2 Zr 0.84413 0.84413 0.36432 1.00000
  Zr3 Zr 0.15587 0.15587 0.63568 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.81935 0.81935 0.86929 1.00000
  Mo2 Mo 0.18065 0.18065 0.13071 1.00000
  N1 N 0.31525 0.31525 0.61456 1.00000
  N2 N 0.66283 0.66283 0.89547 1.00000
  N3 N 0.68475 0.68475 0.38544 1.00000
  N4 N 0.01340 0.01340 0.22307 1.00000
  N5 N 0.98660 0.98660 0.77693 1.00000
  N6 N 0.33717 0.33717 0.10453 1.00000
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