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HfMo6W

Alexandria ALEX

Alex-ID: agm005806734 · Space group: C2/m (#12)

Basic Information

Formula
HfMo6W
Alex-ID
agm005806734
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.75
ų
Cell a
4.5208
Å
Cell b
4.5208
Å
Cell c
7.8101
Å
α angle
79.32
°
β angle
79.32
°
γ angle
71.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMo6W
Hf
1.00 · 12.5%
Mo
6.00 · 75.0%
W
1.00 · 12.5%

Energy & Stability

Energy above hull
0.8306
eV/atom
Formation energy
0.7312
eV/atom
Corrected total energy
-82.0434
eV
Raw total energy
-82.0434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
8.9981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_225_spg12

Decomposition

HfMo2 Mo4W

Computed at

2023-07-24 23:46:12.707942

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: agm005806734).

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 agm005806734
data_agm005806734
_cell_length_a     4.52079
_cell_length_b     4.52079
_cell_length_c     7.81008
_cell_angle_alpha  79.32416
_cell_angle_beta   79.32416
_cell_angle_gamma  71.97340
_cell_volume       147.75178
_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
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.46158 0.93993 0.71580 1.00000
  Mo2 Mo 0.93993 0.46158 0.71580 1.00000
  Mo3 Mo 0.06007 0.53842 0.28420 1.00000
  Mo4 Mo 0.53842 0.06007 0.28420 1.00000
  Mo5 Mo 0.62874 0.62874 0.08422 1.00000
  Mo6 Mo 0.37126 0.37126 0.91578 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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