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NiMo5

Alexandria ALEX

Alex-ID: agm005448068 · Space group: Amm2 (#38)

Basic Information

Formula
NiMo5
Alex-ID
agm005448068
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
91.99
ų
Cell a
7.8710
Å
Cell b
7.8710
Å
Cell c
4.5682
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiMo5
Ni
1.00 · 16.7%
Mo
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2800
eV/atom
Formation energy
0.2579
eV/atom
Corrected total energy
-58.3918
eV
Raw total energy
-58.3918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
6.4724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1_spg38

Decomposition

Ni2Mo Mo

Computed at

2023-03-21 16:26:13.906037

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: agm005448068).

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 agm005448068
data_agm005448068
_cell_length_a     7.87104
_cell_length_b     7.87104
_cell_length_c     4.56820
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.03261
_cell_volume       91.98837
_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 0.10871 0.89129 0.50000 1.00000
  Mo1 Mo 0.01008 0.98992 0.00000 1.00000
  Mo2 Mo 0.34053 0.65947 0.00000 1.00000
  Mo3 Mo 0.66809 0.33191 0.00000 1.00000
  Mo4 Mo 0.44164 0.55836 0.50000 1.00000
  Mo5 Mo 0.76428 0.23572 0.50000 1.00000
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