Navigation

HEAS Data Platform · Materials Science Database

Mo6HW8

Alexandria ALEX

Alex-ID: agm072874752 · Space group: P1 (#1)

Basic Information

Formula
Mo6HW8
Alex-ID
agm072874752
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
227.45
ų
Cell a
5.2952
Å
Cell b
6.9481
Å
Cell c
6.9553
Å
α angle
99.01
°
β angle
101.92
°
γ angle
110.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo6HW8
Mo
6.00 · 40.0%
H
1.00 · 6.7%
W
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0732
eV/atom
Formation energy
0.0370
eV/atom
Corrected total energy
-171.2960
eV
Raw total energy
-171.2960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Mo4W MoH MoW6

Computed at

2024-10-06 11:40:04.179559

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: agm072874752).

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 agm072874752
data_agm072874752
_cell_length_a     5.29519
_cell_length_b     6.94806
_cell_length_c     6.95526
_cell_angle_alpha  99.01241
_cell_angle_beta   101.92460
_cell_angle_gamma  110.29387
_cell_volume       227.44590
_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 0.21886 0.39903 0.45974 1.00000
  Mo2 Mo 0.36293 0.82684 0.60301 1.00000
  Mo3 Mo 0.93469 0.54257 0.17576 1.00000
  Mo4 Mo 0.79024 0.61275 0.53228 1.00000
  Mo5 Mo 0.64912 0.18579 0.38931 1.00000
  Mo6 Mo 0.07323 0.46873 0.81608 1.00000
  H1 H 0.93177 0.91313 0.05179 1.00000
  W1 W 0.50350 0.75600 0.24761 1.00000
  W2 W 0.50326 0.25547 0.74503 1.00000
  W3 W 0.08340 0.97412 0.32948 1.00000
  W4 W 0.78868 0.12133 0.03170 1.00000
  W5 W 0.63515 0.67446 0.88200 1.00000
  W6 W 0.93195 0.04148 0.67404 1.00000
  W7 W 0.22863 0.89810 0.95725 1.00000
  W8 W 0.36458 0.33019 0.10492 1.00000
Get direct link