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Nb3Ga3CoRu2

Alexandria ALEX

Alex-ID: agm033108685 · Space group: P-62m (#189)

Basic Information

Formula
Nb3Ga3CoRu2
Alex-ID
agm033108685
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
138.38
ų
Cell a
7.2201
Å
Cell b
7.2201
Å
Cell c
3.0653
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Ga3CoRu2
Nb
3.00 · 33.3%
Ga
3.00 · 33.3%
Co
1.00 · 11.1%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-0.3593
eV/atom
Corrected total energy
-68.2066
eV
Raw total energy
-68.2066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5367
Total magnetisation
0.9314
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

NbGaCo Nb2Ga3Co NbGaRu2 Nb3Ga2

Computed at

2025-02-23 05:18:22

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: agm033108685).

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 agm033108685
data_agm033108685
_cell_length_a     7.22005
_cell_length_b     7.22005
_cell_length_c     3.06533
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       138.38483
_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 0.00000 0.62530 0.50000 1.00000
  Nb2 Nb 0.62530 0.00000 0.50000 1.00000
  Nb3 Nb 0.37470 0.37470 0.50000 1.00000
  Ga1 Ga 0.72487 0.72487 0.00000 1.00000
  Ga2 Ga 0.27513 0.00000 0.00000 1.00000
  Ga3 Ga 0.00000 0.27513 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.33333 0.66667 0.00000 1.00000
  Ru2 Ru 0.66667 0.33333 0.00000 1.00000
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