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MnNi2

Alexandria ALEX

Alex-ID: agm005503563 · Space group: P-62m (#189)

Basic Information

Formula
MnNi2
Alex-ID
agm005503563
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
105.91
ų
Cell a
6.9100
Å
Cell b
6.9100
Å
Cell c
2.5614
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNi2
Mn
3.00 · 33.3%
Ni
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1807
eV/atom
Formation energy
0.0582
eV/atom
Corrected total energy
-61.6879
eV
Raw total energy
-61.6879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
14.5058
Total magnetisation
13.0693
μB

Additional Information

Prototype ID

AB2_46_spg189

Decomposition

MnNi3 Mn3Ni5

Computed at

2023-03-19 14:01:23.287174

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: agm005503563).

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 agm005503563
data_agm005503563
_cell_length_a     6.90997
_cell_length_b     6.90997
_cell_length_c     2.56136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       105.91386
_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 0.33333 0.66667 0.00000 1.00000
  Mn2 Mn 0.66667 0.33333 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.30394 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.30394 0.00000 1.00000
  Ni3 Ni 0.69606 0.69606 0.00000 1.00000
  Ni4 Ni 0.63951 0.00000 0.50000 1.00000
  Ni5 Ni 0.00000 0.63951 0.50000 1.00000
  Ni6 Ni 0.36049 0.36049 0.50000 1.00000
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