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Ni3(MoRu)2

Alexandria ALEX

Alex-ID: agm009642686 · Space group: C2/m (#12)

Basic Information

Formula
Ni3(MoRu)2
Alex-ID
agm009642686
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
92.96
ų
Cell a
4.6643
Å
Cell b
4.6643
Å
Cell c
7.7776
Å
α angle
94.22
°
β angle
94.22
°
γ angle
33.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3(MoRu)2
Ni
3.00 · 42.9%
Mo
2.00 · 28.6%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1340
eV/atom
Formation energy
0.0572
eV/atom
Corrected total energy
-57.1653
eV
Raw total energy
-57.1653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
8.6154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1672_spg12

Decomposition

Ni3Mo MoRu3 Ni2Mo

Computed at

2024-03-07 07:27:44.764106

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: agm009642686).

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 agm009642686
data_agm009642686
_cell_length_a     4.66432
_cell_length_b     4.66432
_cell_length_c     7.77757
_cell_angle_alpha  94.22311
_cell_angle_beta   94.22311
_cell_angle_gamma  33.43573
_cell_volume       92.95772
_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 0.29213 0.29213 0.62844 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.70787 0.70787 0.37156 1.00000
  Mo1 Mo 0.58333 0.58333 0.77717 1.00000
  Mo2 Mo 0.41667 0.41667 0.22283 1.00000
  Ru1 Ru 0.14451 0.14451 0.08418 1.00000
  Ru2 Ru 0.85549 0.85549 0.91582 1.00000
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