Navigation

HEAS Data Platform · Materials Science Database

MnCr(WN3)2

Alexandria ALEX

Alex-ID: agm057705771 · Space group: C2/c (#15)

Basic Information

Formula
MnCr(WN3)2
Alex-ID
agm057705771
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
207.76
ų
Cell a
6.6215
Å
Cell b
6.6215
Å
Cell c
4.9683
Å
α angle
79.18
°
β angle
79.18
°
γ angle
79.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr(WN3)2
Mn
2.00 · 10.0%
Cr
2.00 · 10.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2356
eV/atom
Formation energy
-0.3615
eV/atom
Corrected total energy
-192.0583
eV
Raw total energy
-192.0583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
7.3022
Total magnetisation
6.1599
μB

Additional Information

Prototype ID

ABC2D6_374_spg15

Decomposition

CrN2 W2N3 MnN

Computed at

2024-10-22 14:41:00.739564

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: agm057705771).

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 agm057705771
data_agm057705771
_cell_length_a     6.62147
_cell_length_b     6.62147
_cell_length_c     4.96831
_cell_angle_alpha  79.18324
_cell_angle_beta   79.18324
_cell_angle_gamma  79.58989
_cell_volume       207.75502
_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
  Mn1 Mn 0.08262 0.91738 0.25000 1.00000
  Mn2 Mn 0.91738 0.08262 0.75000 1.00000
  Cr1 Cr 0.72565 0.27435 0.25000 1.00000
  Cr2 Cr 0.27435 0.72565 0.75000 1.00000
  W1 W 0.18411 0.35180 0.63068 1.00000
  W2 W 0.64820 0.81589 0.86932 1.00000
  W3 W 0.81589 0.64820 0.36932 1.00000
  W4 W 0.35180 0.18411 0.13068 1.00000
  N1 N 0.03899 0.19549 0.01617 1.00000
  N2 N 0.80451 0.96101 0.48383 1.00000
  N3 N 0.96101 0.80451 0.98383 1.00000
  N4 N 0.19549 0.03899 0.51617 1.00000
  N5 N 0.11838 0.64573 0.48595 1.00000
  N6 N 0.35427 0.88162 0.01405 1.00000
  N7 N 0.88162 0.35427 0.51405 1.00000
  N8 N 0.64573 0.11838 0.98595 1.00000
  N9 N 0.46216 0.29721 0.43838 1.00000
  N10 N 0.70279 0.53784 0.06162 1.00000
  N11 N 0.53784 0.70279 0.56162 1.00000
  N12 N 0.29721 0.46216 0.93838 1.00000
Get direct link