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Nb3Mo3W2

Alexandria ALEX

Alex-ID: agm003328071 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Nb3Mo3W2
Alex-ID
agm003328071
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
133.55
ų
Cell a
4.5430
Å
Cell b
4.5651
Å
Cell c
7.2020
Å
α angle
71.48
°
β angle
71.58
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Mo3W2
Nb
3.00 · 37.5%
Mo
3.00 · 37.5%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.0790
eV/atom
Corrected total energy
-89.2410
eV
Raw total energy
-89.2410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_118_spg71

Decomposition

Nb3Mo3W2

Computed at

2022-01-22 21:32:42.939099

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: agm003328071).

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 agm003328071
data_agm003328071
_cell_length_a     4.54301
_cell_length_b     4.56514
_cell_length_c     7.20197
_cell_angle_alpha  71.48354
_cell_angle_beta   71.58031
_cell_angle_gamma  89.96127
_cell_volume       133.54944
_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 0.37473 0.87494 0.25053 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.62527 0.12506 0.74947 1.00000
  Mo1 Mo 0.87302 0.37303 0.25366 1.00000
  Mo2 Mo 0.12698 0.62697 0.74634 1.00000
  Mo3 Mo 0.00000 0.00000 0.00000 1.00000
  W1 W 0.74936 0.74918 0.50129 1.00000
  W2 W 0.25064 0.25082 0.49871 1.00000
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