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CoNi4Mo

Alexandria ALEX

Alex-ID: agm005752667 · Space group: C2/m (#12)

Basic Information

Formula
CoNi4Mo
Alex-ID
agm005752667
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
69.74
ų
Cell a
4.3889
Å
Cell b
4.3883
Å
Cell c
4.4216
Å
α angle
80.23
°
β angle
80.25
°
γ angle
119.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNi4Mo
Co
1.00 · 16.7%
Ni
4.00 · 66.7%
Mo
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.0169
eV/atom
Corrected total energy
-41.1921
eV
Raw total energy
-41.1921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
6.3031
Total magnetisation
2.5518
μB

Additional Information

Prototype ID

ABC4_1911_spg12

Decomposition

Ni4Mo Co3Ni Ni3Mo

Computed at

2023-08-05 00:21:28.811551

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: agm005752667).

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 agm005752667
data_agm005752667
_cell_length_a     4.38894
_cell_length_b     4.38832
_cell_length_c     4.42160
_cell_angle_alpha  80.22998
_cell_angle_beta   80.25010
_cell_angle_gamma  119.57054
_cell_volume       69.73917
_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
  Co1 Co 0.99813 0.50265 0.50127 1.00000
  Ni1 Ni 0.32917 0.17118 0.50151 1.00000
  Ni2 Ni 0.66707 0.83407 0.50112 1.00000
  Ni3 Ni 0.83283 0.66771 0.00152 1.00000
  Ni4 Ni 0.16345 0.33786 0.00108 1.00000
  Mo1 Mo 0.49818 0.00281 0.00129 1.00000
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