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MnNiH6

Alexandria ALEX

Alex-ID: agm079239882 · Space group: Cm (#8)

Basic Information

Formula
MnNiH6
Alex-ID
agm079239882
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
55.65
ų
Cell a
3.3889
Å
Cell b
4.5539
Å
Cell c
4.5222
Å
α angle
100.00
°
β angle
112.26
°
γ angle
112.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNiH6
Mn
1.00 · 12.5%
Ni
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1470
eV/atom
Formation energy
0.0731
eV/atom
Corrected total energy
-33.8071
eV
Raw total energy
-33.8071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
0.9288
Total magnetisation
3.3971
μB

Additional Information

Prototype ID

ABC6_99_spg2

Decomposition

NiH4 MnH2

Computed at

2025-06-26 09:16:10

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: agm079239882).

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 agm079239882
data_agm079239882
_cell_length_a     3.38888
_cell_length_b     4.55389
_cell_length_c     4.52219
_cell_angle_alpha  99.99588
_cell_angle_beta   112.25634
_cell_angle_gamma  112.06469
_cell_volume       55.65261
_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 0.94075 0.05857 0.94829 1.00000
  Ni1 Ni 0.43829 0.75550 0.24574 1.00000
  H1 H 0.30918 0.41504 0.32850 1.00000
  H2 H 0.93996 0.79545 0.20892 1.00000
  H3 H 0.08072 0.42798 0.85994 1.00000
  H4 H 0.79418 0.14008 0.56962 1.00000
  H5 H 0.42590 0.97884 0.99845 1.00000
  H6 H 0.57103 0.67854 0.59055 1.00000
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