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MnNi5H

Alexandria ALEX

Alex-ID: agm005803108 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MnNi5H
Alex-ID
agm005803108
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
72.40
ų
Cell a
3.4802
Å
Cell b
3.4804
Å
Cell c
5.9771
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNi5H
Mn
1.00 · 14.3%
Ni
5.00 · 71.4%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2407
eV/atom
Formation energy
0.1498
eV/atom
Corrected total energy
-40.2800
eV
Raw total energy
-40.2800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
10.8166
Total magnetisation
5.6188
μB

Additional Information

Prototype ID

ABC5_3_spg123

Decomposition

Mn4Ni12H NiH Ni

Computed at

2023-07-10 02:51:54.797431

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: agm005803108).

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 agm005803108
data_agm005803108
_cell_length_a     3.48016
_cell_length_b     3.48037
_cell_length_c     5.97712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       72.39620
_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 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.80405 1.00000
  Ni2 Ni 0.00000 0.50000 0.19595 1.00000
  Ni3 Ni 0.50000 0.00000 0.80405 1.00000
  Ni4 Ni 0.50000 0.00000 0.19595 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
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