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NiMoRu

Alexandria ALEX

Alex-ID: agm002113293 · Space group: C2/c (#15)

Basic Information

Formula
NiMoRu
Alex-ID
agm002113293
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
163.99
ų
Cell a
5.1878
Å
Cell b
8.0414
Å
Cell c
4.6902
Å
α angle
90.00
°
β angle
123.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiMoRu
Ni
4.00 · 33.3%
Mo
4.00 · 33.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
0.0041
eV/atom
Corrected total energy
-103.5144
eV
Raw total energy
-103.5144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
12.3401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2852_spg15

Decomposition

MoRu3 Ni2Mo Mo

Computed at

2021-11-11 17:42:36.002926

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: agm002113293).

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 agm002113293
data_agm002113293
_cell_length_a     5.18779
_cell_length_b     8.04138
_cell_length_c     4.69021
_cell_angle_alpha  90.00000
_cell_angle_beta   123.05677
_cell_angle_gamma  90.00000
_cell_volume       163.98989
_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 0.75000 0.25741 0.75000 1.00000
  Ni2 Ni 0.25000 0.74259 0.25000 1.00000
  Ni3 Ni 0.75000 0.75741 0.25000 1.00000
  Ni4 Ni 0.25000 0.24259 0.75000 1.00000
  Mo1 Mo 0.75000 0.60113 0.75000 1.00000
  Mo2 Mo 0.25000 0.39887 0.25000 1.00000
  Mo3 Mo 0.75000 0.10113 0.25000 1.00000
  Mo4 Mo 0.25000 0.89887 0.75000 1.00000
  Ru1 Ru 0.75000 0.92186 0.75000 1.00000
  Ru2 Ru 0.25000 0.07814 0.25000 1.00000
  Ru3 Ru 0.75000 0.42186 0.25000 1.00000
  Ru4 Ru 0.25000 0.57814 0.75000 1.00000
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