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Mg2H5W2

Alexandria ALEX

Alex-ID: agm007315411 · Space group: Ima2 (#46)

Basic Information

Formula
Mg2H5W2
Alex-ID
agm007315411
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
164.97
ų
Cell a
8.0833
Å
Cell b
8.0833
Å
Cell c
4.6359
Å
α angle
73.33
°
β angle
73.33
°
γ angle
34.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H5W2
Mg
4.00 · 22.2%
H
10.00 · 55.6%
W
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3443
eV/atom
Formation energy
0.1340
eV/atom
Corrected total energy
-88.1768
eV
Raw total energy
-88.1768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_532_spg9

Decomposition

Mg2H8W MgH2 W

Computed at

2024-02-07 22:26:51

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: agm007315411).

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 agm007315411
data_agm007315411
_cell_length_a     8.08332
_cell_length_b     8.08332
_cell_length_c     4.63593
_cell_angle_alpha  73.32762
_cell_angle_beta   73.32762
_cell_angle_gamma  34.82339
_cell_volume       164.97317
_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 0.86362 0.37648 0.62049 1.00000
  Mg2 Mg 0.13039 0.61782 0.36655 1.00000
  Mg3 Mg 0.37648 0.86362 0.12049 1.00000
  Mg4 Mg 0.61782 0.13039 0.86655 1.00000
  H1 H 0.29620 0.29644 0.19431 1.00000
  H2 H 0.69670 0.69677 0.29376 1.00000
  H3 H 0.29644 0.29620 0.69431 1.00000
  H4 H 0.69677 0.69670 0.79376 1.00000
  H5 H 0.96229 0.28623 0.11584 1.00000
  H6 H 0.04022 0.70074 0.86968 1.00000
  H7 H 0.28623 0.96229 0.61584 1.00000
  H8 H 0.70074 0.04022 0.36968 1.00000
  H9 H 0.52359 0.52371 0.96700 1.00000
  H10 H 0.52371 0.52359 0.46700 1.00000
  W1 W 0.99658 0.49738 0.99356 1.00000
  W2 W 0.49738 0.99658 0.49356 1.00000
  W3 W 0.81562 0.17985 0.24281 1.00000
  W4 W 0.17985 0.81562 0.74281 1.00000
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