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Cr3(WN4)2

Alexandria ALEX

Alex-ID: agm017145616 · Space group: P1 (#1)

Basic Information

Formula
Cr3(WN4)2
Alex-ID
agm017145616
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
187.74
ų
Cell a
5.5052
Å
Cell b
5.4523
Å
Cell c
8.0945
Å
α angle
65.60
°
β angle
67.53
°
γ angle
60.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3(WN4)2
Cr
3.00 · 23.1%
W
2.00 · 15.4%
N
8.00 · 61.5%

Energy & Stability

Energy above hull
0.3079
eV/atom
Formation energy
-0.3226
eV/atom
Corrected total energy
-122.5895
eV
Raw total energy
-122.5895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
2.8326
Total magnetisation
4.3316
μB

Additional Information

Prototype ID

A2B3C8_276_spg2

Decomposition

CrN2 W2N3 CrN

Computed at

2024-10-15 08:53:38.219105

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: agm017145616).

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 agm017145616
data_agm017145616
_cell_length_a     5.50515
_cell_length_b     5.45233
_cell_length_c     8.09451
_cell_angle_alpha  65.59630
_cell_angle_beta   67.52516
_cell_angle_gamma  60.58100
_cell_volume       187.73591
_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
  Cr1 Cr 0.23237 0.93505 0.97199 1.00000
  Cr2 Cr 0.29831 0.57600 0.79809 1.00000
  Cr3 Cr 0.23939 0.25335 0.13977 1.00000
  W1 W 0.01684 0.30728 0.54110 1.00000
  W2 W 0.47708 0.50500 0.37602 1.00000
  N1 N 0.07676 0.59823 0.55187 1.00000
  N2 N 0.40054 0.22654 0.34964 1.00000
  N3 N 0.58331 0.45158 0.60874 1.00000
  N4 N 0.42670 0.51337 0.98347 1.00000
  N5 N 0.11091 0.97806 0.75230 1.00000
  N6 N 0.12002 0.33693 0.92647 1.00000
  N7 N 0.90376 0.36461 0.30303 1.00000
  N8 N 0.38596 0.85335 0.18143 1.00000
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