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Zr4CuN2

Alexandria ALEX

Alex-ID: agm003453602 · Space group: Cmcm (#63)

Basic Information

Formula
Zr4CuN2
Alex-ID
agm003453602
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
217.73
ų
Cell a
3.3344
Å
Cell b
5.8127
Å
Cell c
11.7261
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4CuN2
Zr
8.00 · 57.1%
Cu
2.00 · 14.3%
N
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1883
eV/atom
Corrected total energy
-125.1507
eV
Raw total energy
-125.1507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Zr4CuN2

Computed at

2022-02-18 07:20:57.399225

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: agm003453602).

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 agm003453602
data_agm003453602
_cell_length_a     3.33442
_cell_length_b     5.81270
_cell_length_c     11.72611
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.66778
_cell_volume       217.72596
_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 0.76208 0.52416 0.10734 1.00000
  Zr2 Zr 0.76208 0.52416 0.39266 1.00000
  Zr3 Zr 0.23792 0.47584 0.89266 1.00000
  Zr4 Zr 0.23792 0.47584 0.60734 1.00000
  Zr5 Zr 0.92842 0.85683 0.75000 1.00000
  Zr6 Zr 0.07158 0.14317 0.25000 1.00000
  Zr7 Zr 0.50000 0.00000 0.00000 1.00000
  Zr8 Zr 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.61597 0.23195 0.75000 1.00000
  Cu2 Cu 0.38403 0.76805 0.25000 1.00000
  N1 N 0.13301 0.26602 0.43831 1.00000
  N2 N 0.86699 0.73398 0.93831 1.00000
  N3 N 0.13301 0.26602 0.06169 1.00000
  N4 N 0.86699 0.73398 0.56169 1.00000
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