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Nb2MoW6

Alexandria ALEX

Alex-ID: agm005661763 · Space group: C2/m (#12)

Basic Information

Formula
Nb2MoW6
Alex-ID
agm005661763
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.06
ų
Cell a
4.6096
Å
Cell b
5.4906
Å
Cell c
6.7715
Å
α angle
81.37
°
β angle
109.93
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2MoW6
Nb
2.00 · 22.2%
Mo
1.00 · 11.1%
W
6.00 · 66.7%

Energy & Stability

Energy above hull
0.5597
eV/atom
Formation energy
0.4821
eV/atom
Corrected total energy
-104.3509
eV
Raw total energy
-104.3509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
7.0592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2377_spg8

Decomposition

NbW5 NbMo2W NbW3

Computed at

2023-07-08 20:19:21.222068

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: agm005661763).

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 agm005661763
data_agm005661763
_cell_length_a     4.60958
_cell_length_b     5.49059
_cell_length_c     6.77153
_cell_angle_alpha  81.37136
_cell_angle_beta   109.93082
_cell_angle_gamma  90.06198
_cell_volume       159.06320
_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 0.89752 0.47391 0.79475 1.00000
  Nb2 Nb 0.10247 0.52609 0.20525 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  W1 W 0.69925 0.85782 0.39794 1.00000
  W2 W 0.30075 0.14218 0.60206 1.00000
  W3 W 0.29525 0.66133 0.58993 1.00000
  W4 W 0.50233 0.25228 0.00496 1.00000
  W5 W 0.49767 0.74772 0.99504 1.00000
  W6 W 0.70475 0.33867 0.41007 1.00000
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