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Nb3Mo2Ru

Alexandria ALEX

Alex-ID: agm005708558 · Space group: Cmmm (#65)

Basic Information

Formula
Nb3Mo2Ru
Alex-ID
agm005708558
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
199.43
ų
Cell a
4.5437
Å
Cell b
7.2001
Å
Cell c
6.4240
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Mo2Ru
Nb
6.00 · 50.0%
Mo
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.2146
eV/atom
Corrected total energy
-124.8693
eV
Raw total energy
-124.8693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
7.0819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

Nb3Mo2Ru

Computed at

2023-08-23 00:28:08.579659

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: agm005708558).

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 agm005708558
data_agm005708558
_cell_length_a     4.54372
_cell_length_b     7.20014
_cell_length_c     6.42400
_cell_angle_alpha  89.99983
_cell_angle_beta   89.99946
_cell_angle_gamma  71.60720
_cell_volume       199.42763
_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 0.83333 0.33341 0.74873 1.00000
  Nb2 Nb 0.49997 0.00000 0.25037 1.00000
  Nb3 Nb 0.16667 0.66659 0.25127 1.00000
  Nb4 Nb 0.83326 0.33341 0.25127 1.00000
  Nb5 Nb 0.16674 0.66659 0.74873 1.00000
  Nb6 Nb 0.50003 1.00000 0.74963 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.00000 0.50000 1.00000
  Mo3 Mo 0.33243 0.33514 0.50000 1.00000
  Mo4 Mo 0.66757 0.66486 0.50000 1.00000
  Ru1 Ru 0.33252 0.33495 0.00000 1.00000
  Ru2 Ru 0.66748 0.66505 1.00000 1.00000
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