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MnNi2

Alexandria ALEX

Alex-ID: agm005470074 · Space group: I4_1/amd (#141)

Basic Information

Formula
MnNi2
Alex-ID
agm005470074
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
73.34
ų
Cell a
11.0949
Å
Cell b
11.0949
Å
Cell c
11.0949
Å
α angle
166.60
°
β angle
166.60
°
γ angle
18.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNi2
Mn
2.00 · 33.3%
Ni
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3019
eV/atom
Formation energy
0.1794
eV/atom
Corrected total energy
-40.3980
eV
Raw total energy
-40.3980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5928
Total magnetisation
8.5820
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

MnNi3 Mn3Ni5

Computed at

2023-03-21 15:27:39.590317

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: agm005470074).

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 agm005470074
data_agm005470074
_cell_length_a     11.09489
_cell_length_b     11.09489
_cell_length_c     11.09489
_cell_angle_alpha  166.60012
_cell_angle_beta   166.60012
_cell_angle_gamma  18.99399
_cell_volume       73.34189
_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 0.00000 1.00000
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.32803 0.82803 0.50000 1.00000
  Ni2 Ni 0.17197 0.67197 0.50000 1.00000
  Ni3 Ni 0.57803 0.57803 0.00000 1.00000
  Ni4 Ni 0.42197 0.42197 0.00000 1.00000
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