Navigation

HEAS Data Platform · Materials Science Database

Mn4Ni3

Alexandria ALEX

Alex-ID: agm005485825 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn4Ni3
Alex-ID
agm005485825
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
82.53
ų
Cell a
10.6580
Å
Cell b
10.6580
Å
Cell c
10.6580
Å
α angle
164.86
°
β angle
164.86
°
γ angle
21.47
°

Composition

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

Energy & Stability

Energy above hull
0.2337
eV/atom
Formation energy
0.1425
eV/atom
Corrected total energy
-53.0324
eV
Raw total energy
-53.0324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
10.2979
Total magnetisation
11.6780
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Mn3Ni5 Mn

Computed at

2023-03-18 02:04:07.877663

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: agm005485825).

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 agm005485825
data_agm005485825
_cell_length_a     10.65803
_cell_length_b     10.65803
_cell_length_c     10.65803
_cell_angle_alpha  164.86380
_cell_angle_beta   164.86380
_cell_angle_gamma  21.46900
_cell_volume       82.53255
_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 0.85194 0.85194 0.00000 1.00000
  Mn2 Mn 0.14806 0.14806 0.00000 1.00000
  Mn3 Mn 0.57262 0.57262 0.00000 1.00000
  Mn4 Mn 0.42738 0.42738 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.71409 0.71409 0.00000 1.00000
  Ni3 Ni 0.28591 0.28591 0.00000 1.00000
Get direct link