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Nb2Mo3W2

Alexandria ALEX

Alex-ID: agm090813827 · Space group: C2/m (#12)

Basic Information

Formula
Nb2Mo3W2
Alex-ID
agm090813827
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.64
ų
Cell a
5.3221
Å
Cell b
5.3221
Å
Cell c
7.1710
Å
α angle
82.32
°
β angle
97.68
°
γ angle
144.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Mo3W2
Nb
2.00 · 28.6%
Mo
3.00 · 42.9%
W
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.0897
eV/atom
Corrected total energy
-79.1669
eV
Raw total energy
-79.1669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
3.2479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_94_spg12

Decomposition

Nb3Mo3W2 NbMo2W NbW3

Computed at

2025-05-06 13:49:57

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: agm090813827).

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 agm090813827
data_agm090813827
_cell_length_a     5.32210
_cell_length_b     5.32210
_cell_length_c     7.17103
_cell_angle_alpha  82.32354
_cell_angle_beta   97.67646
_cell_angle_gamma  144.90046
_cell_volume       115.64056
_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 0.92836 0.07164 0.28342 1.00000
  Nb2 Nb 0.07164 0.92836 0.71658 1.00000
  Mo1 Mo 0.21206 0.78794 0.14163 1.00000
  Mo2 Mo 0.78794 0.21206 0.85837 1.00000
  Mo3 Mo 0.50000 0.50000 0.00000 1.00000
  W1 W 0.35384 0.64616 0.57305 1.00000
  W2 W 0.64616 0.35384 0.42695 1.00000
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