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HEAS Data Platform · Materials Science Database

Nb2Mo4W5

Alexandria ALEX

Alex-ID: agm005653314 · Space group: P-1 (#2)

Basic Information

Formula
Nb2Mo4W5
Alex-ID
agm005653314
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
181.79
ų
Cell a
2.7420
Å
Cell b
7.0317
Å
Cell c
11.5346
Å
α angle
57.07
°
β angle
94.66
°
γ angle
82.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Mo4W5
Nb
2.00 · 18.2%
Mo
4.00 · 36.4%
W
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1613
eV/atom
Formation energy
0.0724
eV/atom
Corrected total energy
-127.4331
eV
Raw total energy
-127.4331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
5.7510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_915_spg12

Decomposition

Nb2Mo4W3 NbW12 Mo4W

Computed at

2023-06-22 04:57:01.086073

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: agm005653314).

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 agm005653314
data_agm005653314
_cell_length_a     2.74198
_cell_length_b     7.03174
_cell_length_c     11.53460
_cell_angle_alpha  57.07042
_cell_angle_beta   94.65548
_cell_angle_gamma  82.30951
_cell_volume       181.79350
_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 0.50029 0.45787 0.81512 1.00000
  Nb2 Nb 0.49971 0.54213 0.18488 1.00000
  Mo1 Mo 0.24537 0.26878 0.09598 1.00000
  Mo2 Mo 0.35919 0.36081 0.45707 1.00000
  Mo3 Mo 0.75463 0.73122 0.90402 1.00000
  Mo4 Mo 0.64081 0.63919 0.54293 1.00000
  W1 W 0.16599 0.18523 0.72090 1.00000
  W2 W 0.90801 0.91409 0.63276 1.00000
  W3 W 0.09199 0.08591 0.36724 1.00000
  W4 W 0.83401 0.81477 0.27910 1.00000
  W5 W 0.50000 0.00000 0.00000 1.00000
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