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MnNi(H4Os)2

Alexandria ALEX

Alex-ID: agm007186830 · Space group: P-1 (#2)

Basic Information

Formula
MnNi(H4Os)2
Alex-ID
agm007186830
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
94.29
ų
Cell a
5.1026
Å
Cell b
4.6844
Å
Cell c
4.7234
Å
α angle
58.35
°
β angle
87.10
°
γ angle
79.30
°

Composition

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

Energy & Stability

Energy above hull
0.1933
eV/atom
Formation energy
0.1441
eV/atom
Corrected total energy
-61.6019
eV
Raw total energy
-61.6019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
3.1130
Total magnetisation
4.4928
μB

Additional Information

Prototype ID

ABC2D8_7_spg1

Decomposition

NiH4 MnH2 Os H2

Computed at

2024-03-16 04:15:01.865938

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: agm007186830).

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 agm007186830
data_agm007186830
_cell_length_a     5.10259
_cell_length_b     4.68440
_cell_length_c     4.72342
_cell_angle_alpha  58.35059
_cell_angle_beta   87.09595
_cell_angle_gamma  79.30494
_cell_volume       94.29347
_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 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.40311 0.51036 0.82069 1.00000
  H2 H 0.27097 0.83214 0.29757 1.00000
  H3 H 0.59689 0.48964 0.17931 1.00000
  H4 H 0.13766 0.61698 0.04074 1.00000
  H5 H 0.86234 0.38302 0.95926 1.00000
  H6 H 0.24004 0.31306 0.62043 1.00000
  H7 H 0.75996 0.68694 0.37957 1.00000
  H8 H 0.72903 0.16786 0.70243 1.00000
  Os1 Os 0.10043 0.65389 0.65273 1.00000
  Os2 Os 0.89957 0.34611 0.34727 1.00000
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