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Nb5Ge5Ru

Alexandria ALEX

Alex-ID: agm003672465 · Space group: C2/m (#12)

Basic Information

Formula
Nb5Ge5Ru
Alex-ID
agm003672465
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.50
ų
Cell a
5.1078
Å
Cell b
5.6249
Å
Cell c
8.3147
Å
α angle
110.63
°
β angle
90.00
°
γ angle
117.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5Ge5Ru
Nb
5.00 · 45.5%
Ge
5.00 · 45.5%
Ru
1.00 · 9.1%

Energy & Stability

Energy above hull
0.5074
eV/atom
Formation energy
0.0504
eV/atom
Corrected total energy
-82.1573
eV
Raw total energy
-82.1573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.9187
Total magnetisation
0.0175
μB

Additional Information

Prototype ID

AB5C5_38_spg12

Decomposition

NbGe2 Nb5Ge3 Ge3Ru2

Computed at

2022-04-09 12:22:27.181370

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: agm003672465).

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 agm003672465
data_agm003672465
_cell_length_a     5.10775
_cell_length_b     5.62487
_cell_length_c     8.31473
_cell_angle_alpha  110.62895
_cell_angle_beta   90.00000
_cell_angle_gamma  117.00272
_cell_volume       195.49720
_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 0.68952 0.37904 0.36690 1.00000
  Nb2 Nb 0.61674 0.23348 0.74270 1.00000
  Nb3 Nb 0.00000 0.00000 0.50000 1.00000
  Nb4 Nb 0.38326 0.76652 0.25730 1.00000
  Nb5 Nb 0.31048 0.62096 0.63310 1.00000
  Ge1 Ge 0.80067 0.60133 0.11875 1.00000
  Ge2 Ge 0.85802 0.71603 0.69407 1.00000
  Ge3 Ge 0.50000 0.00000 0.00000 1.00000
  Ge4 Ge 0.14198 0.28397 0.30593 1.00000
  Ge5 Ge 0.19933 0.39867 0.88125 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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