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Mn4Ni3

Alexandria ALEX

Alex-ID: agm005487538 · Space group: P6/mmm (#191)

Basic Information

Formula
Mn4Ni3
Alex-ID
agm005487538
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
84.78
ų
Cell a
4.7095
Å
Cell b
4.7095
Å
Cell c
4.4137
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Ni3
Mn
4.00 · 57.1%
Ni
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1876
eV/atom
Formation energy
0.0964
eV/atom
Corrected total energy
-53.3548
eV
Raw total energy
-53.3548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
6.1480
Total magnetisation
12.6529
μB

Additional Information

Prototype ID

A3B4_113_spg191

Decomposition

Mn3Ni5 Mn

Computed at

2023-03-17 23:50:45.648025

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: agm005487538).

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 agm005487538
data_agm005487538
_cell_length_a     4.70949
_cell_length_b     4.70949
_cell_length_c     4.41367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       84.77687
_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 0.26031 1.00000
  Mn2 Mn 0.00000 0.00000 0.73969 1.00000
  Mn3 Mn 0.66667 0.33333 0.50000 1.00000
  Mn4 Mn 0.33333 0.66667 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
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