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Mn3Ni4

Alexandria ALEX

Alex-ID: agm005485362 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Mn3Ni4
Alex-ID
agm005485362
Elements
2
Sites
21
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
239.24
ų
Cell a
7.8520
Å
Cell b
6.3738
Å
Cell c
6.3816
Å
α angle
104.12
°
β angle
90.00
°
γ angle
128.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Ni4
Mn
9.00 · 42.9%
Ni
12.00 · 57.1%

Energy & Stability

Energy above hull
0.2622
eV/atom
Formation energy
0.1406
eV/atom
Corrected total energy
-148.9791
eV
Raw total energy
-148.9791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
32.8433
Total magnetisation
2.9324
μB

Additional Information

Prototype ID

A3B4_258_spg191

Decomposition

Mn3Ni5 Mn

Computed at

2023-03-19 11:19:56.367267

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: agm005485362).

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 agm005485362
data_agm005485362
_cell_length_a     7.85199
_cell_length_b     6.37382
_cell_length_c     6.38162
_cell_angle_alpha  104.11814
_cell_angle_beta   90.00000
_cell_angle_gamma  128.02145
_cell_volume       239.23791
_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 0.83333 0.16667 0.16667 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.16667 0.83333 0.83333 1.00000
  Mn4 Mn 0.16667 0.33333 0.33333 1.00000
  Mn5 Mn 0.83333 0.66667 0.66667 1.00000
  Mn6 Mn 0.50000 0.00000 0.00000 1.00000
  Mn7 Mn 0.33333 0.16667 0.16667 1.00000
  Mn8 Mn 0.00000 0.50000 0.50000 1.00000
  Mn9 Mn 0.66667 0.83333 0.83333 1.00000
  Ni1 Ni 0.91433 0.82866 0.08497 1.00000
  Ni2 Ni 0.58100 0.16200 0.41831 1.00000
  Ni3 Ni 0.24766 0.49533 0.75164 1.00000
  Ni4 Ni 0.75234 0.50467 0.24836 1.00000
  Ni5 Ni 0.41900 0.83800 0.58169 1.00000
  Ni6 Ni 0.08567 0.17134 0.91503 1.00000
  Ni7 Ni 0.16866 0.00000 0.50000 1.00000
  Ni8 Ni 0.83533 0.33333 0.83333 1.00000
  Ni9 Ni 0.50200 0.66667 0.16667 1.00000
  Ni10 Ni 0.83134 0.00000 0.50000 1.00000
  Ni11 Ni 0.49800 0.33333 0.83333 1.00000
  Ni12 Ni 0.16467 0.66667 0.16667 1.00000
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