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Mg2MnH8Os

Alexandria ALEX

Alex-ID: agm007242341 · Space group: C2 (#5)

Basic Information

Formula
Mg2MnH8Os
Alex-ID
agm007242341
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
100.14
ų
Cell a
4.6806
Å
Cell b
4.6806
Å
Cell c
5.3626
Å
α angle
86.25
°
β angle
86.25
°
γ angle
58.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2MnH8Os
Mg
2.00 · 16.7%
Mn
1.00 · 8.3%
H
8.00 · 66.7%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1606
eV/atom
Formation energy
-0.1821
eV/atom
Corrected total energy
-51.6917
eV
Raw total energy
-51.6917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
1.3887
Total magnetisation
3.2763
μB

Additional Information

Prototype ID

ABC2D8_318_spg2

Decomposition

MnH2 Mg2H6Os

Computed at

2024-02-09 11:17:01

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: agm007242341).

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 agm007242341
data_agm007242341
_cell_length_a     4.68064
_cell_length_b     4.68064
_cell_length_c     5.36259
_cell_angle_alpha  86.25028
_cell_angle_beta   86.25028
_cell_angle_gamma  58.73052
_cell_volume       100.13622
_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 0.35976 0.27805 0.20391 1.00000
  Mg2 Mg 0.72195 0.64024 0.79609 1.00000
  Mn1 Mn 0.97377 0.02623 0.50000 1.00000
  H1 H 0.72215 0.18278 0.79568 1.00000
  H2 H 0.24846 0.15121 0.88509 1.00000
  H3 H 0.24269 0.67585 0.76375 1.00000
  H4 H 0.32415 0.75731 0.23625 1.00000
  H5 H 0.84879 0.75154 0.11491 1.00000
  H6 H 0.81722 0.27785 0.20432 1.00000
  H7 H 0.04183 0.34700 0.49502 1.00000
  H8 H 0.65300 0.95817 0.50498 1.00000
  Os1 Os 0.04250 0.95750 0.00000 1.00000
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