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Zr5Cr3N8

Alexandria ALEX

Alex-ID: agm009368980 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Zr5Cr3N8
Alex-ID
agm009368980
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
176.40
ų
Cell a
6.2283
Å
Cell b
6.2283
Å
Cell c
6.2283
Å
α angle
61.45
°
β angle
61.45
°
γ angle
61.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Cr3N8
Zr
5.00 · 31.3%
Cr
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-1.3097
eV/atom
Corrected total energy
-156.1864
eV
Raw total energy
-156.1864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3974
Total magnetisation
4.7912
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

CrN ZrN

Computed at

2024-06-27 11:14:36.550490

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: agm009368980).

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 agm009368980
data_agm009368980
_cell_length_a     6.22832
_cell_length_b     6.22832
_cell_length_c     6.22832
_cell_angle_alpha  61.44884
_cell_angle_beta   61.44884
_cell_angle_gamma  61.44884
_cell_volume       176.40115
_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 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Zr4 Zr 0.50000 0.00000 0.50000 1.00000
  Zr5 Zr 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  N1 N 0.24976 0.24976 0.76414 1.00000
  N2 N 0.76414 0.24976 0.24976 1.00000
  N3 N 0.24976 0.76414 0.24976 1.00000
  N4 N 0.75857 0.75857 0.75857 1.00000
  N5 N 0.75024 0.75024 0.23586 1.00000
  N6 N 0.23586 0.75024 0.75024 1.00000
  N7 N 0.75024 0.23586 0.75024 1.00000
  N8 N 0.24143 0.24143 0.24143 1.00000
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