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Zr6CuN2

Alexandria ALEX

Alex-ID: agm003505016 · Space group: C2/m (#12)

Basic Information

Formula
Zr6CuN2
Alex-ID
agm003505016
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.62
ų
Cell a
4.4669
Å
Cell b
5.9948
Å
Cell c
7.2666
Å
α angle
69.52
°
β angle
72.10
°
γ angle
68.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6CuN2
Zr
6.00 · 66.7%
Cu
1.00 · 11.1%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2462
eV/atom
Formation energy
-0.7014
eV/atom
Corrected total energy
-77.6667
eV
Raw total energy
-77.6667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0484
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_992_spg12

Decomposition

Zr2N Zr3CuN Zr

Computed at

2022-03-10 08:19:05.844535

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: agm003505016).

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 agm003505016
data_agm003505016
_cell_length_a     4.46692
_cell_length_b     5.99481
_cell_length_c     7.26664
_cell_angle_alpha  69.52104
_cell_angle_beta   72.09990
_cell_angle_gamma  68.12604
_cell_volume       165.62318
_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 0.69092 0.69558 0.92258 1.00000
  Zr2 Zr 0.30908 0.30442 0.07742 1.00000
  Zr3 Zr 0.97379 0.85533 0.19710 1.00000
  Zr4 Zr 0.33986 0.75266 0.56762 1.00000
  Zr5 Zr 0.02621 0.14467 0.80290 1.00000
  Zr6 Zr 0.66014 0.24734 0.43238 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  N1 N 0.18412 0.71893 0.91283 1.00000
  N2 N 0.81588 0.28107 0.08717 1.00000
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