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Nb2CrRu3

Alexandria ALEX

Alex-ID: agm034682000 · Space group: P-3m1 (#164)

Basic Information

Formula
Nb2CrRu3
Alex-ID
agm034682000
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
92.70
ų
Cell a
4.4446
Å
Cell b
4.4446
Å
Cell c
5.4185
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2CrRu3
Nb
2.00 · 33.3%
Cr
1.00 · 16.7%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-0.1343
eV/atom
Corrected total energy
-58.3965
eV
Raw total energy
-58.3965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6527
Total magnetisation
3.7983
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

Nb5Ru3 Nb3Ru5 Cr

Computed at

2024-10-15 09:45:50.645221

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: agm034682000).

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 agm034682000
data_agm034682000
_cell_length_a     4.44459
_cell_length_b     4.44459
_cell_length_c     5.41852
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       92.69895
_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 0.66667 0.33333 0.31138 1.00000
  Nb2 Nb 0.33333 0.66667 0.68862 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.66667 0.33333 0.81488 1.00000
  Ru3 Ru 0.33333 0.66667 0.18512 1.00000
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