Navigation

HEAS Data Platform · Materials Science Database

MnNi

Alexandria ALEX

Alex-ID: agm005498485 · Space group: P6_3/mmc (#194)

Basic Information

Formula
MnNi
Alex-ID
agm005498485
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
92.65
ų
Cell a
3.8958
Å
Cell b
3.8958
Å
Cell c
7.0488
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNi
Mn
4.00 · 50.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5259
eV/atom
Formation energy
0.4196
eV/atom
Corrected total energy
-56.4573
eV
Raw total energy
-56.4573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0547
eV
DOS at Fermi level
13.4600
Total magnetisation
-0.0087
μB

Additional Information

Prototype ID

AB_61_spg194

Decomposition

Mn3Ni5 Mn

Computed at

2023-03-19 02:15:17.741454

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: agm005498485).

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 agm005498485
data_agm005498485
_cell_length_a     3.89577
_cell_length_b     3.89577
_cell_length_c     7.04875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       92.64667
_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 0.08946 1.00000
  Mn2 Mn 0.66667 0.33333 0.58946 1.00000
  Mn3 Mn 0.66667 0.33333 0.91054 1.00000
  Mn4 Mn 0.33333 0.66667 0.41054 1.00000
  Ni1 Ni 0.00000 0.00000 0.25000 1.00000
  Ni2 Ni 0.00000 0.00000 0.75000 1.00000
  Ni3 Ni 0.33333 0.66667 0.75000 1.00000
  Ni4 Ni 0.66667 0.33333 0.25000 1.00000
Get direct link