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Nb3MoRu2

Alexandria ALEX

Alex-ID: agm017605542 · Space group: Cmmm (#65)

Basic Information

Formula
Nb3MoRu2
Alex-ID
agm017605542
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
196.03
ų
Cell a
7.1562
Å
Cell b
7.1562
Å
Cell c
6.3822
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3MoRu2
Nb
6.00 · 50.0%
Mo
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.2364
eV/atom
Corrected total energy
-122.0206
eV
Raw total energy
-122.0206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
7.6871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Nb5Ru3 Nb2MoRu Nb3Ru5

Computed at

2025-04-15 06:58:41

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: agm017605542).

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 agm017605542
data_agm017605542
_cell_length_a     7.15624
_cell_length_b     7.15624
_cell_length_c     6.38225
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.14799
_cell_volume       196.02626
_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
  Nb1 Nb 0.33196 0.66804 0.75264 1.00000
  Nb2 Nb 0.00000 0.00000 0.24712 1.00000
  Nb3 Nb 0.66804 0.33196 0.24736 1.00000
  Nb4 Nb 0.33196 0.66804 0.24736 1.00000
  Nb5 Nb 0.66804 0.33196 0.75264 1.00000
  Nb6 Nb 0.00000 0.00000 0.75288 1.00000
  Mo1 Mo 0.83468 0.16532 0.00000 1.00000
  Mo2 Mo 0.16532 0.83468 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Ru3 Ru 0.83554 0.16446 0.50000 1.00000
  Ru4 Ru 0.16446 0.83554 0.50000 1.00000
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