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MnNi2H6Os

Alexandria ALEX

Alex-ID: agm007448911 · Space group: P-1 (#2)

Basic Information

Formula
MnNi2H6Os
Alex-ID
agm007448911
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
80.37
ų
Cell a
4.3012
Å
Cell b
4.7468
Å
Cell c
4.8955
Å
α angle
111.43
°
β angle
90.84
°
γ angle
117.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNi2H6Os
Mn
1.00 · 10.0%
Ni
2.00 · 20.0%
H
6.00 · 60.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1460
eV/atom
Formation energy
0.0639
eV/atom
Corrected total energy
-50.7666
eV
Raw total energy
-50.7666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
4.3550
Total magnetisation
4.1942
μB

Additional Information

Prototype ID

ABC2D6_229_spg12

Decomposition

NiH4 MnH2 MnNi4H5 Os

Computed at

2024-06-24 12:08:09.727530

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: agm007448911).

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 agm007448911
data_agm007448911
_cell_length_a     4.30115
_cell_length_b     4.74682
_cell_length_c     4.89547
_cell_angle_alpha  111.42737
_cell_angle_beta   90.84313
_cell_angle_gamma  117.60477
_cell_volume       80.37303
_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 0.00000 1.00000
  Ni1 Ni 0.33391 0.16394 0.57357 1.00000
  Ni2 Ni 0.66609 0.83606 0.42643 1.00000
  H1 H 0.75762 0.49627 0.78458 1.00000
  H2 H 0.15375 0.38713 0.75916 1.00000
  H3 H 0.24238 0.50373 0.21542 1.00000
  H4 H 0.38449 0.90917 0.73583 1.00000
  H5 H 0.84625 0.61287 0.24084 1.00000
  H6 H 0.61551 0.09083 0.26417 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
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