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Mn(Ni2H)4

Alexandria ALEX

Alex-ID: agm098068752 · Space group: Cm (#8)

Basic Information

Formula
Mn(Ni2H)4
Alex-ID
agm098068752
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
109.32
ų
Cell a
2.5997
Å
Cell b
7.0091
Å
Cell c
6.7707
Å
α angle
65.07
°
β angle
101.12
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Ni2H)4
Mn
1.00 · 7.7%
Ni
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.0467
eV/atom
Corrected total energy
-69.0072
eV
Raw total energy
-69.0072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
13.1629
Total magnetisation
5.5587
μB

Additional Information

Prototype ID

AB4C8_353_spg12

Decomposition

Mn4Ni12H NiH Ni

Computed at

2025-06-15 15:43:51

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: agm098068752).

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 agm098068752
data_agm098068752
_cell_length_a     2.59968
_cell_length_b     7.00910
_cell_length_c     6.77066
_cell_angle_alpha  65.07043
_cell_angle_beta   101.11568
_cell_angle_gamma  90.00699
_cell_volume       109.32006
_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 0.33437 0.03953 0.05360 1.00000
  Ni1 Ni 0.81286 0.36216 0.01119 1.00000
  Ni2 Ni 0.96052 0.71120 0.30361 1.00000
  Ni3 Ni 0.62473 0.70170 0.63120 1.00000
  Ni4 Ni 0.66443 0.04019 0.71472 1.00000
  Ni5 Ni 0.99673 0.03571 0.37804 1.00000
  Ni6 Ni 0.47543 0.35409 0.33650 1.00000
  Ni7 Ni 0.14819 0.36083 0.68237 1.00000
  Ni8 Ni 0.29617 0.69474 0.97519 1.00000
  H1 H 0.81170 0.84455 0.00757 1.00000
  H2 H 0.21851 0.52374 0.82366 1.00000
  H3 H 0.01221 0.45185 0.40964 1.00000
  H4 H 0.14415 0.87972 0.67271 1.00000
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