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MnNi5

Alexandria ALEX

Alex-ID: agm003198119 · Space group: P4/mmm (#123)

Basic Information

Formula
MnNi5
Alex-ID
agm003198119
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
67.38
ų
Cell a
2.5283
Å
Cell b
2.5283
Å
Cell c
10.5404
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNi5
Mn
1.00 · 16.7%
Ni
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
0.0178
eV/atom
Corrected total energy
-37.9822
eV
Raw total energy
-37.9822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.1636
Total magnetisation
6.1807
μB

Additional Information

Prototype ID

AB5_6_spg123

Decomposition

MnNi3 Ni

Computed at

2021-12-03 03:30:41.809115

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: agm003198119).

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 agm003198119
data_agm003198119
_cell_length_a     2.52834
_cell_length_b     2.52834
_cell_length_c     10.54042
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       67.37967
_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 0.82843 1.00000
  Ni2 Ni 0.00000 0.00000 0.17157 1.00000
  Ni3 Ni 0.50000 0.50000 0.66273 1.00000
  Ni4 Ni 0.50000 0.50000 0.33727 1.00000
  Ni5 Ni 0.00000 0.00000 0.50000 1.00000
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