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MnNi4H

Alexandria ALEX

Alex-ID: agm005863643 · Space group: C2/c (#15)

Basic Information

Formula
MnNi4H
Alex-ID
agm005863643
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
118.04
ų
Cell a
4.4231
Å
Cell b
4.9622
Å
Cell c
6.0188
Å
α angle
104.95
°
β angle
111.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNi4H
Mn
2.00 · 16.7%
Ni
8.00 · 66.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-0.0335
eV/atom
Corrected total energy
-71.4915
eV
Raw total energy
-71.4915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
13.8670
Total magnetisation
10.3689
μB

Additional Information

Prototype ID

ABC4_1161_spg15

Decomposition

NiH Mn4Ni12H Ni

Computed at

2023-07-10 03:21:40.764643

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: agm005863643).

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 agm005863643
data_agm005863643
_cell_length_a     4.42306
_cell_length_b     4.96222
_cell_length_c     6.01881
_cell_angle_alpha  104.95136
_cell_angle_beta   111.55761
_cell_angle_gamma  90.00000
_cell_volume       118.03963
_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 0.09908 0.25000 0.00000 1.00000
  Mn2 Mn 0.90092 0.75000 1.00000 1.00000
  Ni1 Ni 0.88854 0.84786 0.59967 1.00000
  Ni2 Ni 0.71113 0.34786 0.59967 1.00000
  Ni3 Ni 0.48937 0.05525 0.80390 1.00000
  Ni4 Ni 0.31452 0.55525 0.80390 1.00000
  Ni5 Ni 0.51063 0.94475 0.19610 1.00000
  Ni6 Ni 0.68548 0.44475 0.19610 1.00000
  Ni7 Ni 0.11146 0.15214 0.40033 1.00000
  Ni8 Ni 0.28887 0.65214 0.40033 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  H2 H 0.50000 1.00000 0.50000 1.00000
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