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Nb3Mo3W2

Alexandria ALEX

Alex-ID: agm009201791 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Nb3Mo3W2
Alex-ID
agm009201791
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
133.63
ų
Cell a
9.5475
Å
Cell b
9.5475
Å
Cell c
9.5475
Å
α angle
160.60
°
β angle
152.45
°
γ angle
33.92
°

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
0.0000
eV/atom
Formation energy
-0.1227
eV/atom
Corrected total energy
-89.5907
eV
Raw total energy
-89.5907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_125_spg71

Decomposition

Nb3Mo3W2

Computed at

2024-03-17 16:18:24.970278

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: agm009201791).

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 agm009201791
data_agm009201791
_cell_length_a     9.54747
_cell_length_b     9.54747
_cell_length_c     9.54747
_cell_angle_alpha  160.59574
_cell_angle_beta   152.44676
_cell_angle_gamma  33.92393
_cell_volume       133.62997
_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 0.12468 0.12468 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Nb3 Nb 0.87532 0.87532 0.00000 1.00000
  Mo1 Mo 0.62796 0.62796 0.00000 1.00000
  Mo2 Mo 0.37204 0.37204 0.00000 1.00000
  Mo3 Mo 0.00000 0.50000 0.50000 1.00000
  W1 W 0.25231 0.75231 0.50000 1.00000
  W2 W 0.74769 0.24769 0.50000 1.00000
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