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Mg5H2Os3

Alexandria ALEX

Alex-ID: agm007264099 · Space group: C2 (#5)

Basic Information

Formula
Mg5H2Os3
Alex-ID
agm007264099
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
142.63
ų
Cell a
5.3967
Å
Cell b
5.3967
Å
Cell c
6.2350
Å
α angle
74.05
°
β angle
74.05
°
γ angle
55.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5H2Os3
Mg
5.00 · 50.0%
H
2.00 · 20.0%
Os
3.00 · 30.0%

Energy & Stability

Energy above hull
0.2090
eV/atom
Formation energy
0.0765
eV/atom
Corrected total energy
-47.3764
eV
Raw total energy
-47.3764
eV

Electronic Structure

Indirect band gap
0.0040
eV
Direct band gap
0.3136
eV
DOS at Fermi level
3.3955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_719_spg5

Decomposition

Mg2H4Os Mg Os

Computed at

2024-03-15 15:26:54.717811

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: agm007264099).

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 agm007264099
data_agm007264099
_cell_length_a     5.39666
_cell_length_b     5.39666
_cell_length_c     6.23497
_cell_angle_alpha  74.05418
_cell_angle_beta   74.05418
_cell_angle_gamma  55.72805
_cell_volume       142.62941
_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 0.05461 0.40498 0.37680 1.00000
  Mg2 Mg 0.24081 0.75919 0.50000 1.00000
  Mg3 Mg 0.64565 0.88659 0.10347 1.00000
  Mg4 Mg 0.11341 0.35435 0.89653 1.00000
  Mg5 Mg 0.59502 0.94539 0.62320 1.00000
  H1 H 0.93774 0.93427 0.81969 1.00000
  H2 H 0.06573 0.06226 0.18031 1.00000
  Os1 Os 0.68686 0.33631 0.76909 1.00000
  Os2 Os 0.66369 0.31314 0.23091 1.00000
  Os3 Os 0.26950 0.73050 0.00000 1.00000
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