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Fe(Ni3Mo)2

Alexandria ALEX

Alex-ID: agm005674732 · Space group: C2/m (#12)

Basic Information

Formula
Fe(Ni3Mo)2
Alex-ID
agm005674732
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.06
ų
Cell a
3.5805
Å
Cell b
5.7461
Å
Cell c
5.7867
Å
α angle
108.01
°
β angle
108.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(Ni3Mo)2
Fe
1.00 · 11.1%
Ni
6.00 · 66.7%
Mo
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
-0.0090
eV/atom
Corrected total energy
-64.9093
eV
Raw total energy
-64.9093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
9.8740
Total magnetisation
1.0226
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

FeNi FeNi3 Ni2Mo

Computed at

2023-07-07 02:01:27.573833

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: agm005674732).

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 agm005674732
data_agm005674732
_cell_length_a     3.58048
_cell_length_b     5.74614
_cell_length_c     5.78673
_cell_angle_alpha  108.00992
_cell_angle_beta   108.02126
_cell_angle_gamma  90.00000
_cell_volume       107.06427
_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
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.39002 0.83200 0.78004 1.00000
  Ni2 Ni 0.60998 0.16800 0.21996 1.00000
  Ni3 Ni 0.72303 0.83265 0.44606 1.00000
  Ni4 Ni 0.16773 0.49912 0.33545 1.00000
  Ni5 Ni 0.27697 0.16735 0.55394 1.00000
  Ni6 Ni 0.83227 0.50088 0.66455 1.00000
  Mo1 Mo 0.94078 0.17993 0.88155 1.00000
  Mo2 Mo 0.05922 0.82007 0.11845 1.00000
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