Navigation

HEAS Data Platform · Materials Science Database

MgSc(H4Os)2

Alexandria ALEX

Alex-ID: agm007455791 · Space group: C2/m (#12)

Basic Information

Formula
MgSc(H4Os)2
Alex-ID
agm007455791
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.61
ų
Cell a
4.5908
Å
Cell b
4.5908
Å
Cell c
5.8106
Å
α angle
70.41
°
β angle
70.41
°
γ angle
57.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc(H4Os)2
Mg
1.00 · 8.3%
Sc
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2192
eV/atom
Formation energy
-0.1761
eV/atom
Corrected total energy
-58.4161
eV
Raw total energy
-58.4161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

Mg2H6Os ScH5Os Os

Computed at

2024-03-16 03:46:00.203829

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: agm007455791).

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 agm007455791
data_agm007455791
_cell_length_a     4.59084
_cell_length_b     4.59084
_cell_length_c     5.81058
_cell_angle_alpha  70.41295
_cell_angle_beta   70.41295
_cell_angle_gamma  57.67694
_cell_volume       95.60846
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  H1 H 0.10213 0.10213 0.39247 1.00000
  H2 H 0.27488 0.27488 0.86576 1.00000
  H3 H 0.89787 0.89787 0.60753 1.00000
  H4 H 0.72512 0.72512 0.13424 1.00000
  H5 H 0.40378 0.90207 0.67784 1.00000
  H6 H 0.59622 0.09793 0.32216 1.00000
  H7 H 0.90207 0.40378 0.67784 1.00000
  H8 H 0.09793 0.59622 0.32216 1.00000
  Os1 Os 0.70505 0.70505 0.85445 1.00000
  Os2 Os 0.29495 0.29495 0.14555 1.00000
Get direct link