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MgH6OsPt

Alexandria ALEX

Alex-ID: agm007015973 · Space group: Imma (#74)

Basic Information

Formula
MgH6OsPt
Alex-ID
agm007015973
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
160.13
ų
Cell a
6.3571
Å
Cell b
6.3571
Å
Cell c
6.3571
Å
α angle
122.81
°
β angle
129.93
°
γ angle
79.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH6OsPt
Mg
2.00 · 11.1%
H
12.00 · 66.7%
Os
2.00 · 11.1%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3393
eV/atom
Formation energy
0.0749
eV/atom
Corrected total energy
-75.3534
eV
Raw total energy
-75.3534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0364
eV
DOS at Fermi level
7.8718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

MgH6Pt Os

Computed at

2024-01-28 02:22:15.894048

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: agm007015973).

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 agm007015973
data_agm007015973
_cell_length_a     6.35710
_cell_length_b     6.35710
_cell_length_c     6.35710
_cell_angle_alpha  122.80521
_cell_angle_beta   129.92795
_cell_angle_gamma  79.41999
_cell_volume       160.13236
_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 0.95189 0.70189 0.25000 1.00000
  Mg2 Mg 0.04811 0.29811 0.75000 1.00000
  H1 H 0.40569 0.65569 0.75000 1.00000
  H2 H 0.85090 0.10090 0.75000 1.00000
  H3 H 0.85840 0.63590 0.73657 1.00000
  H4 H 0.39933 0.12184 0.76343 1.00000
  H5 H 0.39933 0.63590 0.27750 1.00000
  H6 H 0.85840 0.12184 0.22250 1.00000
  H7 H 0.59431 0.34431 0.25000 1.00000
  H8 H 0.14910 0.89910 0.25000 1.00000
  H9 H 0.14160 0.36410 0.26343 1.00000
  H10 H 0.60067 0.87816 0.23657 1.00000
  H11 H 0.60067 0.36410 0.72250 1.00000
  H12 H 0.14160 0.87816 0.77750 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
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