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HEAS Data Platform · Materials Science Database

MgH6OsPd

Alexandria ALEX

Alex-ID: agm007663323 · Space group: P1 (#1)

Basic Information

Formula
MgH6OsPd
Alex-ID
agm007663323
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
84.31
ų
Cell a
3.5855
Å
Cell b
5.4393
Å
Cell c
5.0550
Å
α angle
68.58
°
β angle
71.47
°
γ angle
70.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH6OsPd
Mg
1.00 · 11.1%
H
6.00 · 66.7%
Os
1.00 · 11.1%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1576
eV/atom
Formation energy
-0.1036
eV/atom
Corrected total energy
-38.3883
eV
Raw total energy
-38.3883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3734
eV
DOS at Fermi level
1.7234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_78_spg1

Decomposition

H4Pd Mg2H6Os HPd Os

Computed at

2024-03-05 16:37:36.228545

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: agm007663323).

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 agm007663323
data_agm007663323
_cell_length_a     3.58549
_cell_length_b     5.43935
_cell_length_c     5.05497
_cell_angle_alpha  68.58439
_cell_angle_beta   71.46612
_cell_angle_gamma  70.44993
_cell_volume       84.30895
_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 0.03643 0.67662 0.10966 1.00000
  H1 H 0.49821 0.60243 0.74658 1.00000
  H2 H 0.42240 0.89196 0.12192 1.00000
  H3 H 0.18647 0.20062 0.31512 1.00000
  H4 H 0.75526 0.93545 0.45610 1.00000
  H5 H 0.07108 0.99275 0.75704 1.00000
  H6 H 0.15286 0.54615 0.56479 1.00000
  Os1 Os 0.28325 0.84650 0.48633 1.00000
  Pd1 Pd 0.59423 0.30748 0.44255 1.00000
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