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Nb3W2N7

Alexandria ALEX

Alex-ID: agm026786100 · Space group: Cm (#8)

Basic Information

Formula
Nb3W2N7
Alex-ID
agm026786100
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
153.50
ų
Cell a
3.1748
Å
Cell b
5.3293
Å
Cell c
9.2106
Å
α angle
90.59
°
β angle
80.09
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3W2N7
Nb
3.00 · 25.0%
W
2.00 · 16.7%
N
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1826
eV/atom
Formation energy
-0.7717
eV/atom
Corrected total energy
-121.0437
eV
Raw total energy
-121.0437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0825
eV
DOS at Fermi level
4.1565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_333_spg1

Decomposition

Nb5N6 W2N3 N2

Computed at

2024-10-15 06:30:58.767978

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: agm026786100).

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 agm026786100
data_agm026786100
_cell_length_a     3.17476
_cell_length_b     5.32926
_cell_length_c     9.21062
_cell_angle_alpha  90.58948
_cell_angle_beta   80.09307
_cell_angle_gamma  89.99351
_cell_volume       153.50349
_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 0.31304 0.59848 0.37386 1.00000
  Nb2 Nb 0.68201 0.47957 0.63592 1.00000
  Nb3 Nb 0.53953 0.26105 0.92133 1.00000
  W1 W 0.10373 0.84742 0.79203 1.00000
  W2 W 0.89106 0.15318 0.21800 1.00000
  N1 N 0.99952 0.03483 0.00167 1.00000
  N2 N 0.85301 0.83139 0.29336 1.00000
  N3 N 0.41987 0.34943 0.16036 1.00000
  N4 N 0.12731 0.23079 0.74531 1.00000
  N5 N 0.56862 0.63550 0.86283 1.00000
  N6 N 0.21091 0.75001 0.57797 1.00000
  N7 N 0.79138 0.32836 0.41736 1.00000
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