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MnIn(H4Os)2

Alexandria ALEX

Alex-ID: agm007614341 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
MnIn(H4Os)2
Alex-ID
agm007614341
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.74
ų
Cell a
2.9052
Å
Cell b
6.0862
Å
Cell c
6.6529
Å
α angle
103.92
°
β angle
89.53
°
γ angle
103.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnIn(H4Os)2
Mn
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1932
eV/atom
Formation energy
0.1186
eV/atom
Corrected total energy
-58.8938
eV
Raw total energy
-58.8938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0424
eV
DOS at Fermi level
1.9946
Total magnetisation
3.7683
μB

Additional Information

Prototype ID

ABC2D8_524_spg2

Decomposition

MnH2 InH6Os Os

Computed at

2024-06-24 12:05:35.703969

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: agm007614341).

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 agm007614341
data_agm007614341
_cell_length_a     2.90516
_cell_length_b     6.08622
_cell_length_c     6.65287
_cell_angle_alpha  103.91734
_cell_angle_beta   89.53459
_cell_angle_gamma  103.79217
_cell_volume       110.73551
_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 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.36123 0.71031 0.16523 1.00000
  H2 H 0.18261 0.35256 0.20604 1.00000
  H3 H 0.63877 0.28969 0.83477 1.00000
  H4 H 0.77705 0.54309 0.22550 1.00000
  H5 H 0.22295 0.45691 0.77450 1.00000
  H6 H 0.41976 0.84452 0.60201 1.00000
  H7 H 0.58024 0.15548 0.39799 1.00000
  H8 H 0.81739 0.64744 0.79396 1.00000
  Os1 Os 0.30912 0.61339 0.37780 1.00000
  Os2 Os 0.69088 0.38661 0.62220 1.00000
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