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NbBRu2

Alexandria ALEX

Alex-ID: agm002256149 · Space group: P6_422 (#181)

Basic Information

Formula
NbBRu2
Alex-ID
agm002256149
Elements
3
Sites
12
Space group
P6_422 (#181)
Crystal system
hexagonal
Volume
167.71
ų
Cell a
5.0085
Å
Cell b
5.0083
Å
Cell c
7.7202
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbBRu2
Ru
6.00 · 50.0%
Nb
3.00 · 25.0%
B
3.00 · 25.0%

Energy & Stability

Energy above hull
0.3856
eV/atom
Formation energy
-0.0491
eV/atom
Corrected total energy
-106.4860
eV
Raw total energy
-106.4859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
12.3602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_436_spg180

Decomposition

Nb7(B4Ru3)2 Nb3B2Ru5 Ru

Computed at

2019-01-04 17:54:25

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: agm002256149).

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 agm002256149
data_agm002256149
_cell_length_a     5.00846
_cell_length_b     5.00834
_cell_length_c     7.72024
_cell_angle_alpha  90.00049
_cell_angle_beta   89.99913
_cell_angle_gamma  119.99751
_cell_volume       167.71439
_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
  Ru1 Ru 0.71054 0.85529 0.99999 1.00000
  Ru2 Ru 0.85534 0.71055 0.66669 1.00000
  Ru3 Ru 0.14468 0.85525 0.33333 1.00000
  Ru4 Ru 0.14466 0.28944 0.66668 1.00000
  Ru5 Ru 0.85533 0.14476 0.33332 1.00000
  Ru6 Ru 0.28947 0.14471 0.99999 1.00000
  Nb1 Nb 0.50000 1.00000 0.66678 1.00000
  Nb2 Nb 0.00001 0.50001 0.99995 1.00000
  Nb3 Nb 0.50001 0.50000 0.33327 1.00000
  B1 B 1.00000 0.50000 0.49998 1.00000
  B2 B 0.49999 0.99999 0.16671 1.00000
  B3 B 0.49999 0.50000 0.83331 1.00000
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