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Mn3Ni2

Alexandria ALEX

Alex-ID: agm005508166 · Space group: Fdd2 (#43)

Basic Information

Formula
Mn3Ni2
Alex-ID
agm005508166
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
121.25
ų
Cell a
7.5826
Å
Cell b
6.5760
Å
Cell c
4.9232
Å
α angle
81.13
°
β angle
58.97
°
γ angle
39.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Ni2
Mn
6.00 · 60.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
0.0737
eV/atom
Corrected total energy
-77.4159
eV
Raw total energy
-77.4159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
11.7624
Total magnetisation
-6.5269
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Mn3Ni5 Mn

Computed at

2023-03-20 08:19:27.273691

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: agm005508166).

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 agm005508166
data_agm005508166
_cell_length_a     7.58263
_cell_length_b     6.57600
_cell_length_c     4.92318
_cell_angle_alpha  81.12881
_cell_angle_beta   58.96714
_cell_angle_gamma  39.90406
_cell_volume       121.24871
_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 0.44717 0.34336 0.46640 1.00000
  Mn2 Mn 0.74307 0.46640 0.34336 1.00000
  Mn3 Mn 0.90664 0.80283 0.50693 1.00000
  Mn4 Mn 0.78360 0.50693 0.80283 1.00000
  Mn5 Mn 0.06421 0.93579 0.93579 1.00000
  Mn6 Mn 0.31421 0.18579 0.18579 1.00000
  Ni1 Ni 0.54675 0.35858 0.89587 1.00000
  Ni2 Ni 0.19880 0.89587 0.35858 1.00000
  Ni3 Ni 0.89142 0.70325 0.05120 1.00000
  Ni4 Ni 0.35413 0.05120 0.70325 1.00000
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