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MnNi3H4

Alexandria ALEX

Alex-ID: agm006016271 · Space group: Cmmm (#65)

Basic Information

Formula
MnNi3H4
Alex-ID
agm006016271
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
53.73
ų
Cell a
4.6295
Å
Cell b
4.6295
Å
Cell c
2.6653
Å
α angle
89.98
°
β angle
89.98
°
γ angle
70.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNi3H4
Mn
1.00 · 12.5%
Ni
3.00 · 37.5%
H
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.0921
eV/atom
Corrected total energy
-40.2169
eV
Raw total energy
-40.2169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
3.8779
Total magnetisation
3.7992
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

MnNi4H5 Mn4H3 MnH2

Computed at

2023-07-12 11:29:51.142297

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: agm006016271).

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 agm006016271
data_agm006016271
_cell_length_a     4.62948
_cell_length_b     4.62948
_cell_length_c     2.66534
_cell_angle_alpha  89.98050
_cell_angle_beta   89.98050
_cell_angle_gamma  70.14234
_cell_volume       53.72717
_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 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
  H1 H 0.23790 0.76210 0.50000 1.00000
  H2 H 0.23859 0.23859 0.00092 1.00000
  H3 H 0.76210 0.23790 0.50000 1.00000
  H4 H 0.76141 0.76141 0.99908 1.00000
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