Nb3(Mo3W)2

Alexandria ALEX

Alex-ID: agm005606151 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Nb3(Mo3W)2

Alex-ID

agm005606151

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

384.06

Å³

Cell a

9.7096

Cell b

4.4404

Cell c

9.4716

α angle

90.00

β angle

70.13

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nb3(Mo3W)2

6.00 · 27.3%

12.00 · 54.5%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.4134

eV/atom

Formation energy

0.2954

eV/atom

Corrected total energy

-235.7067

Raw total energy

-235.7067

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

15.5134

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C6_441_spg14

Decomposition

NbMo2W NbMo2

Computed at

2023-06-12 17:41:05.551286

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: agm005606151).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005606151
data_agm005606151
_cell_length_a     9.70963
_cell_length_b     4.44045
_cell_length_c     9.47160
_cell_angle_alpha  90.00000
_cell_angle_beta   70.13130
_cell_angle_gamma  90.00000
_cell_volume       384.06026
_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 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.99807 0.70502 0.75822 1.00000
  Nb3 Nb 0.00193 0.29498 0.24178 1.00000
  Nb4 Nb 0.49807 0.79498 0.25822 1.00000
  Nb5 Nb 0.50193 0.20502 0.74178 1.00000
  Nb6 Nb 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.26163 0.24723 0.99858 1.00000
  Mo2 Mo 0.25291 0.26237 0.33725 1.00000
  Mo3 Mo 0.23913 0.20859 0.67629 1.00000
  Mo4 Mo 0.75291 0.23763 0.83725 1.00000
  Mo5 Mo 0.73913 0.29141 0.17629 1.00000
  Mo6 Mo 0.76163 0.25277 0.49858 1.00000
  Mo7 Mo 0.23837 0.74723 0.50142 1.00000
  Mo8 Mo 0.24709 0.76237 0.16275 1.00000
  Mo9 Mo 0.26087 0.70859 0.82371 1.00000
  Mo10 Mo 0.74709 0.73763 0.66275 1.00000
  Mo11 Mo 0.76087 0.79141 0.32371 1.00000
  Mo12 Mo 0.73837 0.75277 0.00142 1.00000
  W1 W 0.49897 0.25777 0.08252 1.00000
  W2 W 0.99897 0.24223 0.58252 1.00000
  W3 W 0.00103 0.75777 0.41748 1.00000
  W4 W 0.50103 0.74223 0.91748 1.00000

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