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Mg5HOs

Alexandria ALEX

Alex-ID: agm007353025 · Space group: C2 (#5)

Basic Information

Formula
Mg5HOs
Alex-ID
agm007353025
Elements
3
Sites
7
Space group
C2 (#5)
Crystal system
monoclinic
Volume
122.90
ų
Cell a
5.4831
Å
Cell b
5.4831
Å
Cell c
5.5122
Å
α angle
61.15
°
β angle
61.15
°
γ angle
64.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5HOs
Mg
5.00 · 71.4%
H
1.00 · 14.3%
Os
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
0.0149
eV/atom
Corrected total energy
-22.3382
eV
Raw total energy
-22.3382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_1349_spg44

Decomposition

Mg2H4Os Mg Os

Computed at

2024-03-06 02:32:22.549565

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: agm007353025).

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 agm007353025
data_agm007353025
_cell_length_a     5.48306
_cell_length_b     5.48306
_cell_length_c     5.51219
_cell_angle_alpha  61.14589
_cell_angle_beta   61.14589
_cell_angle_gamma  64.59607
_cell_volume       122.90041
_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 0.01481 0.44114 0.52241 1.00000
  Mg2 Mg 0.33719 0.36261 0.90534 1.00000
  Mg3 Mg 0.55886 0.98519 0.47759 1.00000
  Mg4 Mg 0.06554 0.93446 0.00000 1.00000
  Mg5 Mg 0.63739 0.66281 0.09466 1.00000
  H1 H 0.79363 0.20637 0.50000 1.00000
  Os1 Os 0.08260 0.91740 0.50000 1.00000
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