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Nb4Mo3W4

Alexandria ALEX

Alex-ID: agm005703616 · Space group: C2/m (#12)

Basic Information

Formula
Nb4Mo3W4
Alex-ID
agm005703616
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.74
ų
Cell a
2.8055
Å
Cell b
4.5364
Å
Cell c
14.6425
Å
α angle
98.89
°
β angle
93.64
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4Mo3W4
Nb
4.00 · 36.4%
Mo
3.00 · 27.3%
W
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.0758
eV/atom
Corrected total energy
-125.4190
eV
Raw total energy
-125.4190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
5.6752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Nb3Mo3W2 Nb2W5 NbMo

Computed at

2023-06-29 21:24:50.532302

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: agm005703616).

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 agm005703616
data_agm005703616
_cell_length_a     2.80555
_cell_length_b     4.53638
_cell_length_c     14.64252
_cell_angle_alpha  98.88519
_cell_angle_beta   93.64216
_cell_angle_gamma  90.08119
_cell_volume       183.73561
_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 0.73297 0.08969 0.17963 1.00000
  Nb2 Nb 0.18087 0.27341 0.54676 1.00000
  Nb3 Nb 0.81910 0.72661 0.45324 1.00000
  Nb4 Nb 0.26700 0.91034 0.82037 1.00000
  Mo1 Mo 0.09562 0.63489 0.27034 1.00000
  Mo2 Mo 0.90435 0.36514 0.72966 1.00000
  Mo3 Mo 0.99999 0.00001 0.00000 1.00000
  W1 W 0.35836 0.54442 0.08912 1.00000
  W2 W 0.64162 0.45561 0.91088 1.00000
  W3 W 0.55237 0.82007 0.63967 1.00000
  W4 W 0.44760 0.17996 0.36033 1.00000
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