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Mn3Ni4

Alexandria ALEX

Alex-ID: agm005487544 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn3Ni4
Alex-ID
agm005487544
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
81.38
ų
Cell a
10.9871
Å
Cell b
10.9871
Å
Cell c
10.9871
Å
α angle
165.66
°
β angle
165.66
°
γ angle
20.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Ni4
Mn
3.00 · 42.9%
Ni
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1955
eV/atom
Formation energy
0.0739
eV/atom
Corrected total energy
-50.1268
eV
Raw total energy
-50.1268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.2423
Total magnetisation
10.0821
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Mn3Ni5 Mn

Computed at

2023-03-20 13:27:17.039948

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: agm005487544).

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 agm005487544
data_agm005487544
_cell_length_a     10.98708
_cell_length_b     10.98708
_cell_length_c     10.98708
_cell_angle_alpha  165.65741
_cell_angle_beta   165.65741
_cell_angle_gamma  20.33717
_cell_volume       81.37888
_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 0.00000 1.00000
  Mn2 Mn 0.71366 0.71366 0.00000 1.00000
  Mn3 Mn 0.28634 0.28634 0.00000 1.00000
  Ni1 Ni 0.85441 0.85441 0.00000 1.00000
  Ni2 Ni 0.57263 0.57263 0.00000 1.00000
  Ni3 Ni 0.42737 0.42737 0.00000 1.00000
  Ni4 Ni 0.14559 0.14559 0.00000 1.00000
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