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MnNi3H

Alexandria ALEX

Alex-ID: agm003074635 · Space group: C2/m (#12)

Basic Information

Formula
MnNi3H
Alex-ID
agm003074635
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
92.72
ų
Cell a
14.5655
Å
Cell b
6.5635
Å
Cell c
6.5635
Å
α angle
158.14
°
β angle
154.32
°
γ angle
25.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNi3H
Ni
6.00 · 60.0%
Mn
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2068
eV/atom
Formation energy
0.0843
eV/atom
Corrected total energy
-58.6792
eV
Raw total energy
-58.6792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
12.2664
Total magnetisation
1.6545
μB

Additional Information

Prototype ID

ABC3_2424_spg12

Decomposition

MnNi3H

Computed at

2016-01-28 18:46:51

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: agm003074635).

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 agm003074635
data_agm003074635
_cell_length_a     14.56551
_cell_length_b     6.56355
_cell_length_c     6.56355
_cell_angle_alpha  158.13558
_cell_angle_beta   154.32432
_cell_angle_gamma  25.67568
_cell_volume       92.71766
_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
  Ni1 Ni 0.29439 0.73750 0.26250 1.00000
  Ni2 Ni 0.70561 0.26250 0.73750 1.00000
  Ni3 Ni 0.06017 0.34472 0.65528 1.00000
  Ni4 Ni 0.93983 0.65528 0.34472 1.00000
  Ni5 Ni 0.58117 0.58961 0.41039 1.00000
  Ni6 Ni 0.41883 0.41039 0.58961 1.00000
  Mn1 Mn 0.84364 0.94185 0.05815 1.00000
  Mn2 Mn 0.15636 0.05815 0.94185 1.00000
  H1 H 0.62923 0.94192 0.05808 1.00000
  H2 H 0.37077 0.05808 0.94192 1.00000
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