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Nb4CrRu5

Alexandria ALEX

Alex-ID: agm006128652 · Space group: C2/m (#12)

Basic Information

Formula
Nb4CrRu5
Alex-ID
agm006128652
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.27
ų
Cell a
4.2062
Å
Cell b
5.4435
Å
Cell c
8.4503
Å
α angle
122.31
°
β angle
104.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4CrRu5
Nb
4.00 · 40.0%
Cr
1.00 · 10.0%
Ru
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
-0.0946
eV/atom
Corrected total energy
-97.2276
eV
Raw total energy
-97.2276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
8.4742
Total magnetisation
1.0902
μB

Additional Information

Prototype ID

AB4C5_275_spg12

Decomposition

Nb5Ru3 Nb3Ru5 Cr

Computed at

2023-10-10 23:17:19

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: agm006128652).

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 agm006128652
data_agm006128652
_cell_length_a     4.20620
_cell_length_b     5.44354
_cell_length_c     8.45033
_cell_angle_alpha  122.31202
_cell_angle_beta   104.41111
_cell_angle_gamma  90.00000
_cell_volume       156.27188
_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 0.70786 0.28434 0.41572 1.00000
  Nb2 Nb 0.10370 0.83650 0.20740 1.00000
  Nb3 Nb 0.29214 0.71566 0.58428 1.00000
  Nb4 Nb 0.89630 0.16350 0.79260 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.30340 0.23635 0.60680 1.00000
  Ru2 Ru 0.08321 0.31363 0.16642 1.00000
  Ru3 Ru 0.91679 0.68637 0.83358 1.00000
  Ru4 Ru 0.50000 0.50000 0.00000 1.00000
  Ru5 Ru 0.69660 0.76365 0.39320 1.00000
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