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MnFe(NiH2)2

Alexandria ALEX

Alex-ID: agm004869963 · Space group: Imma (#74)

Basic Information

Formula
MnFe(NiH2)2
Alex-ID
agm004869963
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
106.16
ų
Cell a
5.3132
Å
Cell b
5.3132
Å
Cell c
5.3471
Å
α angle
120.21
°
β angle
120.21
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnFe(NiH2)2
Mn
2.00 · 12.5%
Fe
2.00 · 12.5%
Ni
4.00 · 25.0%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.0894
eV/atom
Corrected total energy
-85.7483
eV
Raw total energy
-85.7483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.0140
Total magnetisation
9.8195
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Mn4H3 FeH MnNi4H5 MnH2

Computed at

2023-01-22 00:13:39.105694

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: agm004869963).

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 agm004869963
data_agm004869963
_cell_length_a     5.31317
_cell_length_b     5.31318
_cell_length_c     5.34710
_cell_angle_alpha  120.20984
_cell_angle_beta   120.20991
_cell_angle_gamma  89.88619
_cell_volume       106.16297
_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 0.50000 0.00000 1.00000
  Mn2 Mn 1.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 1.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 1.00000 1.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 1.00000 1.00000 0.50000 1.00000
  Ni4 Ni 0.50000 0.50000 0.00000 1.00000
  H1 H 0.24254 0.75198 0.99726 1.00000
  H2 H 0.74802 0.25746 0.50274 1.00000
  H3 H 0.25198 0.74254 0.49726 1.00000
  H4 H 0.75746 0.24802 0.00274 1.00000
  H5 H 0.75031 0.74968 0.99241 1.00000
  H6 H 0.75032 0.74970 0.50760 1.00000
  H7 H 0.24967 0.25030 0.49240 1.00000
  H8 H 0.24969 0.25032 0.00759 1.00000
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