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Mn3Ni

Alexandria ALEX

Alex-ID: agm005492529 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn3Ni
Alex-ID
agm005492529
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
91.19
ų
Cell a
7.5350
Å
Cell b
7.5350
Å
Cell c
7.5350
Å
α angle
152.48
°
β angle
152.48
°
γ angle
39.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Ni
Mn
6.00 · 75.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.0206
eV/atom
Corrected total energy
-66.7503
eV
Raw total energy
-66.7503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
7.7224
Total magnetisation
3.4747
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Mn3Ni5 Mn

Computed at

2023-03-19 02:21:44.506420

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: agm005492529).

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 agm005492529
data_agm005492529
_cell_length_a     7.53497
_cell_length_b     7.53497
_cell_length_c     7.53497
_cell_angle_alpha  152.47610
_cell_angle_beta   152.47610
_cell_angle_gamma  39.31844
_cell_volume       91.19445
_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 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.12659 0.12659 0.00000 1.00000
  Mn3 Mn 0.87341 0.87341 0.00000 1.00000
  Mn4 Mn 0.75000 0.25000 0.50000 1.00000
  Mn5 Mn 0.25000 0.75000 0.50000 1.00000
  Mn6 Mn 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.37722 0.37722 0.00000 1.00000
  Ni2 Ni 0.62278 0.62278 0.00000 1.00000
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