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Mn2H12Os

Alexandria ALEX

Alex-ID: agm081628443 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Mn2H12Os
Alex-ID
agm081628443
Elements
3
Sites
30
Space group
P1 (#1)
Crystal system
triclinic
Volume
264.86
ų
Cell a
6.2235
Å
Cell b
6.7948
Å
Cell c
6.5905
Å
α angle
107.33
°
β angle
89.23
°
γ angle
95.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2H12Os
Mn
4.00 · 13.3%
H
24.00 · 80.0%
Os
2.00 · 6.7%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
0.0279
eV/atom
Corrected total energy
-136.0552
eV
Raw total energy
-136.0552
eV

Electronic Structure

Indirect band gap
0.3524
eV
Direct band gap
0.3626
eV
DOS at Fermi level
0.8263
Total magnetisation
16.0469
μB

Additional Information

Prototype ID

AB2C12_304_spg1

Decomposition

MnH2 Os H2

Computed at

2025-05-29 00:22:48

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: agm081628443).

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 agm081628443
data_agm081628443
_cell_length_a     6.22353
_cell_length_b     6.79475
_cell_length_c     6.59046
_cell_angle_alpha  107.32796
_cell_angle_beta   89.23116
_cell_angle_gamma  95.33088
_cell_volume       264.86447
_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
  Mn1 Mn 0.89596 0.63869 0.69670 1.00000
  Mn2 Mn 0.08125 0.25929 0.64579 1.00000
  Mn3 Mn 0.75060 0.18199 0.33561 1.00000
  Mn4 Mn 0.32163 0.07558 0.28867 1.00000
  H1 H 0.86843 0.08676 0.51576 1.00000
  H2 H 0.04960 0.66223 0.36803 1.00000
  H3 H 0.56074 0.98009 0.35985 1.00000
  H4 H 0.20872 0.04518 0.52345 1.00000
  H5 H 0.32541 0.68807 0.70041 1.00000
  H6 H 0.61493 0.43320 0.34492 1.00000
  H7 H 0.58626 0.29409 0.60060 1.00000
  H8 H 0.37978 0.60729 0.40106 1.00000
  H9 H 0.61392 0.72045 0.57952 1.00000
  H10 H 0.34359 0.42157 0.76851 1.00000
  H11 H 0.59127 0.59442 0.81318 1.00000
  H12 H 0.25359 0.34976 0.43296 1.00000
  H13 H 0.79804 0.16124 0.03115 1.00000
  H14 H 0.28719 0.08442 0.98452 1.00000
  H15 H 0.11984 0.85919 0.06753 1.00000
  H16 H 0.07864 0.26483 0.92234 1.00000
  H17 H 0.13115 0.88002 0.74678 1.00000
  H18 H 0.83478 0.85675 0.01998 1.00000
  H19 H 0.83821 0.98319 0.76671 1.00000
  H20 H 0.54556 0.12307 0.14975 1.00000
  H21 H 0.93876 0.69740 0.35763 1.00000
  H22 H 0.94802 0.37473 0.49480 1.00000
  H23 H 0.99533 0.46763 0.82602 1.00000
  H24 H 0.04985 0.18001 0.22022 1.00000
  Os1 Os 0.01737 0.02712 0.96284 1.00000
  Os2 Os 0.47156 0.50172 0.57471 1.00000
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