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Mn(FeNi2)2

Alexandria ALEX

Alex-ID: agm005992453 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Mn(FeNi2)2
Alex-ID
agm005992453
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
84.87
ų
Cell a
2.5990
Å
Cell b
5.7145
Å
Cell c
5.7145
Å
α angle
89.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(FeNi2)2
Mn
1.00 · 14.3%
Fe
2.00 · 28.6%
Ni
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2491
eV/atom
Formation energy
0.1580
eV/atom
Corrected total energy
-48.1247
eV
Raw total energy
-48.1247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.1956
Total magnetisation
11.4825
μB

Additional Information

Prototype ID

AB2C4_2776_spg47

Decomposition

FeNi FeNi3 Mn3Ni5

Computed at

2023-10-13 20:40:00

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: agm005992453).

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 agm005992453
data_agm005992453
_cell_length_a     2.59900
_cell_length_b     5.71451
_cell_length_c     5.71451
_cell_angle_alpha  89.37784
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       84.86679
_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 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.80647 0.19353 1.00000
  Fe2 Fe 0.00000 0.19353 0.80647 1.00000
  Ni1 Ni 0.00000 0.76954 0.76954 1.00000
  Ni2 Ni 0.00000 0.23046 0.23046 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
  Ni4 Ni 0.50000 0.50000 0.00000 1.00000
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