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Nd3V(CrN2)4

Alexandria ALEX

Alex-ID: agm047565786 · Space group: R-3m (#166)

Basic Information

Formula
Nd3V(CrN2)4
Alex-ID
agm047565786
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
186.73
ų
Cell a
6.3562
Å
Cell b
6.3562
Å
Cell c
6.3562
Å
α angle
61.26
°
β angle
61.26
°
γ angle
61.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3V(CrN2)4
Nd
3.00 · 18.8%
V
1.00 · 6.3%
Cr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3110
eV/atom
Formation energy
-0.8125
eV/atom
Corrected total energy
-138.5486
eV
Raw total energy
-138.5486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
10.1561
Total magnetisation
8.4108
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nd3(VN3)2 Nd2CrN4 VN Cr2N

Computed at

2024-08-08 03:17:56.935167

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: agm047565786).

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 agm047565786
data_agm047565786
_cell_length_a     6.35617
_cell_length_b     6.35617
_cell_length_c     6.35617
_cell_angle_alpha  61.26069
_cell_angle_beta   61.26069
_cell_angle_gamma  61.26069
_cell_volume       186.72850
_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
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Cr4 Cr 0.00000 0.50000 0.00000 1.00000
  N1 N 0.74745 0.21457 0.74745 1.00000
  N2 N 0.74745 0.74745 0.21457 1.00000
  N3 N 0.76730 0.76730 0.76730 1.00000
  N4 N 0.21457 0.74745 0.74745 1.00000
  N5 N 0.78543 0.25255 0.25255 1.00000
  N6 N 0.23270 0.23270 0.23270 1.00000
  N7 N 0.25255 0.25255 0.78543 1.00000
  N8 N 0.25255 0.78543 0.25255 1.00000
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