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NdV3(CrN3)2

Alexandria ALEX

Alex-ID: agm033794781 · Space group: C2/m (#12)

Basic Information

Formula
NdV3(CrN3)2
Alex-ID
agm033794781
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.43
ų
Cell a
6.3639
Å
Cell b
6.3639
Å
Cell c
6.9281
Å
α angle
80.50
°
β angle
80.50
°
γ angle
28.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdV3(CrN3)2
Nd
1.00 · 8.3%
V
3.00 · 25.0%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2804
eV/atom
Formation energy
-0.9015
eV/atom
Corrected total energy
-109.9073
eV
Raw total energy
-109.9073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
6.9601
Total magnetisation
1.2932
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nd2CrN4 VN Cr2N CrN

Computed at

2024-10-15 13:35:36.659445

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: agm033794781).

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 agm033794781
data_agm033794781
_cell_length_a     6.36389
_cell_length_b     6.36389
_cell_length_c     6.92808
_cell_angle_alpha  80.50249
_cell_angle_beta   80.50249
_cell_angle_gamma  28.61958
_cell_volume       132.43298
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.83597 0.83597 0.71293 1.00000
  V3 V 0.16403 0.16403 0.28707 1.00000
  Cr1 Cr 0.83602 0.83602 0.33180 1.00000
  Cr2 Cr 0.16398 0.16398 0.66820 1.00000
  N1 N 0.31123 0.31123 0.16176 1.00000
  N2 N 0.66836 0.66836 0.44352 1.00000
  N3 N 0.68877 0.68877 0.83824 1.00000
  N4 N 0.99635 0.99635 0.71632 1.00000
  N5 N 0.00365 0.00365 0.28368 1.00000
  N6 N 0.33164 0.33164 0.55648 1.00000
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