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Zn(Cr5N4)2

Alexandria ALEX

Alex-ID: agm008299230 · Space group: C2/m (#12)

Basic Information

Formula
Zn(Cr5N4)2
Alex-ID
agm008299230
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.98
ų
Cell a
7.6059
Å
Cell b
7.6059
Å
Cell c
6.4324
Å
α angle
75.55
°
β angle
75.55
°
γ angle
31.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(Cr5N4)2
Zn
1.00 · 5.3%
Cr
10.00 · 52.6%
N
8.00 · 42.1%

Energy & Stability

Energy above hull
0.1842
eV/atom
Formation energy
-0.4388
eV/atom
Corrected total energy
-169.4688
eV
Raw total energy
-169.4688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.8859
Total magnetisation
14.1778
μB

Additional Information

Prototype ID

AB8C10_0_spg12

Decomposition

Cr2N CrN Zn

Computed at

2024-08-15 00:10:51.200280

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: agm008299230).

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 agm008299230
data_agm008299230
_cell_length_a     7.60591
_cell_length_b     7.60591
_cell_length_c     6.43243
_cell_angle_alpha  75.55300
_cell_angle_beta   75.55300
_cell_angle_gamma  31.16074
_cell_volume       185.97740
_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 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.22016 0.22016 0.84391 1.00000
  Cr2 Cr 0.77984 0.77984 0.15609 1.00000
  Cr3 Cr 0.04364 0.04364 0.77953 1.00000
  Cr4 Cr 0.95636 0.95636 0.22047 1.00000
  Cr5 Cr 0.31868 0.31868 0.40964 1.00000
  Cr6 Cr 0.68132 0.68132 0.59036 1.00000
  Cr7 Cr 0.39553 0.39553 0.96452 1.00000
  Cr8 Cr 0.60447 0.60447 0.03548 1.00000
  Cr9 Cr 0.15039 0.15039 0.28993 1.00000
  Cr10 Cr 0.84961 0.84961 0.71007 1.00000
  N1 N 0.09218 0.09218 0.04709 1.00000
  N2 N 0.90782 0.90782 0.95291 1.00000
  N3 N 0.17771 0.17771 0.57771 1.00000
  N4 N 0.82229 0.82229 0.42229 1.00000
  N5 N 0.35326 0.35326 0.69203 1.00000
  N6 N 0.64674 0.64674 0.30797 1.00000
  N7 N 0.45375 0.45375 0.21785 1.00000
  N8 N 0.54625 0.54625 0.78215 1.00000
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