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Mn2Ni

Alexandria ALEX

Alex-ID: agm005511892 · Space group: Pa-3 (#205)

Basic Information

Formula
Mn2Ni
Alex-ID
agm005511892
Elements
2
Sites
12
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
155.57
ų
Cell a
5.3782
Å
Cell b
5.3782
Å
Cell c
5.3782
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Ni
Ni
4.00 · 33.3%
Mn
8.00 · 66.7%

Energy & Stability

Energy above hull
0.9231
eV/atom
Formation energy
0.8522
eV/atom
Corrected total energy
-86.2661
eV
Raw total energy
-86.2661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.4800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_21_spg205

Decomposition

Mn3Ni5 Mn

Computed at

2023-04-19 12:11:54

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: agm005511892).

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 agm005511892
data_agm005511892
_cell_length_a     5.37821
_cell_length_b     5.37821
_cell_length_c     5.37821
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.56519
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
  Ni4 Ni 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.10386 0.60386 0.89614 1.00000
  Mn2 Mn 0.10386 0.89614 0.39614 1.00000
  Mn3 Mn 0.39614 0.10386 0.89614 1.00000
  Mn4 Mn 0.39614 0.39614 0.39614 1.00000
  Mn5 Mn 0.60386 0.60386 0.60386 1.00000
  Mn6 Mn 0.60386 0.89614 0.10386 1.00000
  Mn7 Mn 0.89614 0.10386 0.60386 1.00000
  Mn8 Mn 0.89614 0.39614 0.10386 1.00000
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