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Mo5W4

Alexandria ALEX

Alex-ID: agm003292385 · Space group: I4/mmm (#139)

Basic Information

Formula
Mo5W4
Alex-ID
agm003292385
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
143.74
ų
Cell a
3.1772
Å
Cell b
6.9151
Å
Cell c
6.9151
Å
α angle
86.90
°
β angle
76.58
°
γ angle
76.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo5W4
Mo
5.00 · 55.6%
W
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.0192
eV/atom
Corrected total energy
-106.1413
eV
Raw total energy
-106.1413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
3.7228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_12_spg139

Decomposition

MoW6 Mo4W

Computed at

2022-01-17 01:03:01.974570

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: agm003292385).

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 agm003292385
data_agm003292385
_cell_length_a     3.17719
_cell_length_b     6.91509
_cell_length_c     6.91509
_cell_angle_alpha  86.89679
_cell_angle_beta   76.57849
_cell_angle_gamma  76.57849
_cell_volume       143.74280
_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
  Mo1 Mo 1.00000 0.00008 0.99992 1.00000
  Mo2 Mo 0.00000 0.33325 0.66675 1.00000
  Mo3 Mo 0.00000 0.66667 0.33333 1.00000
  Mo4 Mo 0.33326 0.33327 0.99994 1.00000
  Mo5 Mo 0.66674 0.00006 0.66673 1.00000
  W1 W 0.33340 0.66670 0.66655 1.00000
  W2 W 0.33340 0.99988 0.33336 1.00000
  W3 W 0.66660 0.66664 0.00012 1.00000
  W4 W 0.66660 0.33345 0.33330 1.00000
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