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NiMo2

Alexandria ALEX

Alex-ID: agm005448074 · Space group: C2/m (#12)

Basic Information

Formula
NiMo2
Alex-ID
agm005448074
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
86.50
ų
Cell a
5.3007
Å
Cell b
5.3007
Å
Cell c
6.6626
Å
α angle
76.21
°
β angle
76.21
°
γ angle
28.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiMo2
Ni
2.00 · 33.3%
Mo
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2085
eV/atom
Formation energy
0.1643
eV/atom
Corrected total energy
-53.9063
eV
Raw total energy
-53.9063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0840
eV
DOS at Fermi level
5.1294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2010_spg12

Decomposition

Ni2Mo Mo

Computed at

2023-03-21 16:24:41.258258

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: agm005448074).

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 agm005448074
data_agm005448074
_cell_length_a     5.30073
_cell_length_b     5.30073
_cell_length_c     6.66257
_cell_angle_alpha  76.21329
_cell_angle_beta   76.21329
_cell_angle_gamma  28.46931
_cell_volume       86.49858
_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 0.69821 0.69821 0.35853 1.00000
  Ni2 Ni 0.30179 0.30179 0.64147 1.00000
  Mo1 Mo 0.03919 0.03919 0.67105 1.00000
  Mo2 Mo 0.36333 0.36333 0.01656 1.00000
  Mo3 Mo 0.63667 0.63667 0.98344 1.00000
  Mo4 Mo 0.96081 0.96081 0.32895 1.00000
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