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MgH6W

Alexandria ALEX

Alex-ID: agm075992940 · Space group: Cm (#8)

Basic Information

Formula
MgH6W
Alex-ID
agm075992940
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
62.78
ų
Cell a
5.3692
Å
Cell b
4.3046
Å
Cell c
5.3216
Å
α angle
36.02
°
β angle
60.24
°
γ angle
66.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH6W
Mg
1.00 · 12.5%
H
6.00 · 75.0%
W
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-0.0453
eV/atom
Corrected total energy
-34.3483
eV
Raw total energy
-34.3483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1594
eV
DOS at Fermi level
1.5800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_3_spg12

Decomposition

Mg2H8W H2 W

Computed at

2025-06-26 21:42:41

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: agm075992940).

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 agm075992940
data_agm075992940
_cell_length_a     5.36922
_cell_length_b     4.30463
_cell_length_c     5.32162
_cell_angle_alpha  36.01553
_cell_angle_beta   60.23978
_cell_angle_gamma  66.30941
_cell_volume       62.78367
_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
  Mg1 Mg 0.09962 0.91874 0.74701 1.00000
  H1 H 0.20323 0.41823 0.69558 1.00000
  H2 H 0.53846 0.82952 0.52769 1.00000
  H3 H 0.90745 0.19095 0.34307 1.00000
  H4 H 0.52729 0.67420 0.03315 1.00000
  H5 H 0.49802 0.12539 0.04792 1.00000
  H6 H 0.88651 0.67177 0.35337 1.00000
  W1 W 0.58942 0.42120 0.50221 1.00000
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