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Mn2Ni

Alexandria ALEX

Alex-ID: agm005473029 · Space group: I4_1/amd (#141)

Basic Information

Formula
Mn2Ni
Alex-ID
agm005473029
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
67.31
ų
Cell a
11.6148
Å
Cell b
11.6148
Å
Cell c
11.6148
Å
α angle
168.04
°
β angle
168.04
°
γ angle
16.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Ni
Mn
4.00 · 66.7%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3312
eV/atom
Formation energy
0.2603
eV/atom
Corrected total energy
-46.6841
eV
Raw total energy
-46.6841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5751
Total magnetisation
-4.8917
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Mn3Ni5 Mn

Computed at

2023-03-21 15:08:37.463541

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: agm005473029).

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 agm005473029
data_agm005473029
_cell_length_a     11.61481
_cell_length_b     11.61481
_cell_length_c     11.61481
_cell_angle_alpha  168.03740
_cell_angle_beta   168.03740
_cell_angle_gamma  16.94868
_cell_volume       67.31247
_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 0.33020 0.83020 0.50000 1.00000
  Mn2 Mn 0.16980 0.66980 0.50000 1.00000
  Mn3 Mn 0.58020 0.58020 0.00000 1.00000
  Mn4 Mn 0.41980 0.41980 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
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