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Nb4RuW

Alexandria ALEX

Alex-ID: agm005736633 · Space group: P2/m (#10)

Basic Information

Formula
Nb4RuW
Alex-ID
agm005736633
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
204.69
ų
Cell a
3.2397
Å
Cell b
7.2661
Å
Cell c
9.1681
Å
α angle
71.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4RuW
Nb
8.00 · 66.7%
Ru
2.00 · 16.7%
W
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.1653
eV/atom
Corrected total energy
-126.9991
eV
Raw total energy
-126.9991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
7.7698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3259_spg10

Decomposition

Nb5Ru Nb2W5 Nb3Ru

Computed at

2023-07-30 18:15:57.818227

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: agm005736633).

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 agm005736633
data_agm005736633
_cell_length_a     3.23971
_cell_length_b     7.26608
_cell_length_c     9.16806
_cell_angle_alpha  71.51921
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.68664
_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 0.50000 0.33790 0.91443 1.00000
  Nb2 Nb 0.50000 0.33933 0.41547 1.00000
  Nb3 Nb 0.50000 0.66210 0.08557 1.00000
  Nb4 Nb 0.50000 0.66067 0.58453 1.00000
  Nb5 Nb 0.50000 0.00056 0.25121 1.00000
  Nb6 Nb 0.50000 0.99944 0.74879 1.00000
  Nb7 Nb 0.00000 0.00000 0.00000 1.00000
  Nb8 Nb 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.66476 0.33553 1.00000
  Ru2 Ru 0.00000 0.33524 0.66447 1.00000
  W1 W 0.00000 0.33522 0.16740 1.00000
  W2 W 0.00000 0.66478 0.83260 1.00000
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