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ZrV3(CrN3)2

Alexandria ALEX

Alex-ID: agm035489183 · Space group: C2/m (#12)

Basic Information

Formula
ZrV3(CrN3)2
Alex-ID
agm035489183
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.33
ų
Cell a
6.6813
Å
Cell b
6.6813
Å
Cell c
5.9652
Å
α angle
77.32
°
β angle
77.32
°
γ angle
26.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrV3(CrN3)2
Zr
1.00 · 8.3%
V
3.00 · 25.0%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
-1.0533
eV/atom
Corrected total energy
-115.5054
eV
Raw total energy
-115.5054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
7.5120
Total magnetisation
2.9452
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

VN ZrN CrN

Computed at

2024-10-15 04:21:52.805925

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: agm035489183).

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 agm035489183
data_agm035489183
_cell_length_a     6.68128
_cell_length_b     6.68128
_cell_length_c     5.96519
_cell_angle_alpha  77.32229
_cell_angle_beta   77.32229
_cell_angle_gamma  26.14848
_cell_volume       114.33307
_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 0.50000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.83020 0.83020 0.80548 1.00000
  V3 V 0.16980 0.16980 0.19452 1.00000
  Cr1 Cr 0.82708 0.82708 0.32368 1.00000
  Cr2 Cr 0.17292 0.17292 0.67632 1.00000
  N1 N 0.32622 0.32622 0.07527 1.00000
  N2 N 0.66738 0.66738 0.43636 1.00000
  N3 N 0.67378 0.67378 0.92473 1.00000
  N4 N 0.00335 0.00335 0.73117 1.00000
  N5 N 0.99665 0.99665 0.26883 1.00000
  N6 N 0.33262 0.33262 0.56364 1.00000
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