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Zn2RuN3

Alexandria ALEX

Alex-ID: agm005222818 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Zn2RuN3
Alex-ID
agm005222818
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
149.05
ų
Cell a
5.6882
Å
Cell b
5.6882
Å
Cell c
5.3442
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2RuN3
Zn
4.00 · 33.3%
Ru
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1455
eV/atom
Formation energy
0.0756
eV/atom
Corrected total energy
-70.4720
eV
Raw total energy
-70.4720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7854
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_42_spg36

Decomposition

RuN2 Zn3Ru N2

Computed at

2023-05-05 07:26:43.414330

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: agm005222818).

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 agm005222818
data_agm005222818
_cell_length_a     5.68820
_cell_length_b     5.68820
_cell_length_c     5.34420
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.46154
_cell_volume       149.04747
_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
  Zn1 Zn 0.49258 0.82790 0.97385 1.00000
  Zn2 Zn 0.82790 0.49258 0.97385 1.00000
  Zn3 Zn 0.50742 0.17210 0.47385 1.00000
  Zn4 Zn 0.17210 0.50742 0.47385 1.00000
  Ru1 Ru 0.83242 0.83242 0.46205 1.00000
  Ru2 Ru 0.16758 0.16758 0.96205 1.00000
  N1 N 0.52076 0.84006 0.35447 1.00000
  N2 N 0.84006 0.52076 0.35447 1.00000
  N3 N 0.47924 0.15994 0.85447 1.00000
  N4 N 0.15994 0.47924 0.85447 1.00000
  N5 N 0.85109 0.85109 0.82570 1.00000
  N6 N 0.14891 0.14891 0.32570 1.00000
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