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Nb3Cr(WN4)2

Alexandria ALEX

Alex-ID: agm042321769 · Space group: P1 (#1)

Basic Information

Formula
Nb3Cr(WN4)2
Alex-ID
agm042321769
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
158.85
ų
Cell a
5.2325
Å
Cell b
5.2353
Å
Cell c
6.1470
Å
α angle
72.88
°
β angle
88.62
°
γ angle
80.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Cr(WN4)2
Nb
3.00 · 21.4%
Cr
1.00 · 7.1%
W
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.8000
eV/atom
Corrected total energy
-140.5591
eV
Raw total energy
-140.5590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
4.0484
Total magnetisation
1.8513
μB

Additional Information

Prototype ID

AB2C3D8_833_spg1

Decomposition

Nb5N6 CrN2 W2N3 CrN

Computed at

2024-10-15 07:12:39.385010

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: agm042321769).

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 agm042321769
data_agm042321769
_cell_length_a     5.23247
_cell_length_b     5.23530
_cell_length_c     6.14705
_cell_angle_alpha  72.88270
_cell_angle_beta   88.61703
_cell_angle_gamma  80.88233
_cell_volume       158.85181
_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
  Nb1 Nb 0.35711 0.05090 0.74009 1.00000
  Nb2 Nb 0.33104 0.03564 0.26441 1.00000
  Nb3 Nb 0.65377 0.52363 0.60040 1.00000
  Cr1 Cr 0.87021 0.99668 0.01706 1.00000
  W1 W 0.65597 0.48738 0.14952 1.00000
  W2 W 0.10914 0.55794 0.88951 1.00000
  N1 N 0.49105 0.27909 0.44030 1.00000
  N2 N 0.26392 0.76062 0.58884 1.00000
  N3 N 0.72940 0.77176 0.29866 1.00000
  N4 N 0.99880 0.27241 0.73397 1.00000
  N5 N 0.73924 0.77234 0.82865 1.00000
  N6 N 0.98136 0.25741 0.20000 1.00000
  N7 N 0.23996 0.77785 0.07303 1.00000
  N8 N 0.50530 0.28211 0.94692 1.00000
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