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Mo8W

Alexandria ALEX

Alex-ID: agm005502370 · Space group: I4/mmm (#139)

Basic Information

Formula
Mo8W
Alex-ID
agm005502370
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
146.03
ų
Cell a
6.0688
Å
Cell b
6.0688
Å
Cell c
6.0688
Å
α angle
98.42
°
β angle
98.42
°
γ angle
134.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo8W
Mo
8.00 · 88.9%
W
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3422
eV/atom
Formation energy
0.3148
eV/atom
Corrected total energy
-96.7691
eV
Raw total energy
-96.7691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
6.0643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Mo4W Mo

Computed at

2023-03-19 14:02:52.562055

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: agm005502370).

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 agm005502370
data_agm005502370
_cell_length_a     6.06884
_cell_length_b     6.06884
_cell_length_c     6.06884
_cell_angle_alpha  98.42326
_cell_angle_beta   98.42326
_cell_angle_gamma  134.99383
_cell_volume       146.03427
_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 0.33363 0.33363 0.66727 1.00000
  Mo2 Mo 0.66637 0.66637 0.33273 1.00000
  Mo3 Mo 0.66629 0.00000 0.66629 1.00000
  Mo4 Mo 0.33363 0.66637 0.00000 1.00000
  Mo5 Mo 0.00000 0.33371 0.33371 1.00000
  Mo6 Mo 0.66637 0.33363 0.00000 1.00000
  Mo7 Mo 0.33371 0.00000 0.33371 1.00000
  Mo8 Mo 0.00000 0.66629 0.66629 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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