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Ni3Mo2

Alexandria ALEX

Alex-ID: agm005508255 · Space group: Fdd2 (#43)

Basic Information

Formula
Ni3Mo2
Alex-ID
agm005508255
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
128.79
ų
Cell a
7.5566
Å
Cell b
6.7750
Å
Cell c
4.8241
Å
α angle
79.36
°
β angle
61.78
°
γ angle
38.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3Mo2
Ni
6.00 · 60.0%
Mo
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1695
eV/atom
Formation energy
0.0900
eV/atom
Corrected total energy
-77.1278
eV
Raw total energy
-77.1278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
12.0975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Ni2Mo Mo

Computed at

2023-03-20 11:31:53.388219

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: agm005508255).

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 agm005508255
data_agm005508255
_cell_length_a     7.55661
_cell_length_b     6.77495
_cell_length_c     4.82411
_cell_angle_alpha  79.35944
_cell_angle_beta   61.78062
_cell_angle_gamma  38.85994
_cell_volume       128.79303
_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
  Ni1 Ni 0.44796 0.32303 0.44007 1.00000
  Ni2 Ni 0.78894 0.44007 0.32303 1.00000
  Ni3 Ni 0.92697 0.80204 0.46106 1.00000
  Ni4 Ni 0.80993 0.46106 0.80204 1.00000
  Ni5 Ni 0.00295 0.99705 0.99705 1.00000
  Ni6 Ni 0.25295 0.24705 0.24705 1.00000
  Mo1 Mo 0.52019 0.37045 0.86940 1.00000
  Mo2 Mo 0.23996 0.86940 0.37045 1.00000
  Mo3 Mo 0.87955 0.72981 0.01004 1.00000
  Mo4 Mo 0.38060 0.01004 0.72981 1.00000
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