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Nb2AlB2Os3Ru2

Alexandria ALEX

Alex-ID: agm010795908 · Space group: P2/m (#10)

Basic Information

Formula
Nb2AlB2Os3Ru2
Alex-ID
agm010795908
Elements
5
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
262.93
ų
Cell a
9.3641
Å
Cell b
2.9898
Å
Cell c
9.3915
Å
α angle
90.00
°
β angle
90.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2AlB2Os3Ru2
Nb
4.00 · 20.0%
Al
2.00 · 10.0%
B
4.00 · 20.0%
Os
6.00 · 30.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.4768
eV/atom
Corrected total energy
-188.4968
eV
Raw total energy
-188.4968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.4800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E3_4_spg10

Decomposition

Nb2AlB2OsRu4 NbAl2Ru3 Nb3B4 Os

Computed at

2025-02-26 17:16:01

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: agm010795908).

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 agm010795908
data_agm010795908
_cell_length_a     9.36415
_cell_length_b     2.98980
_cell_length_c     9.39153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.11829
_cell_angle_gamma  90.00000
_cell_volume       262.93391
_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 0.17643 0.00000 0.67692 1.00000
  Nb2 Nb 0.82357 0.00000 0.32308 1.00000
  Nb3 Nb 0.32315 0.00000 0.17717 1.00000
  Nb4 Nb 0.67685 0.00000 0.82283 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  B1 B 0.62473 0.00000 0.12479 1.00000
  B2 B 0.37527 0.00000 0.87521 1.00000
  B3 B 0.87508 0.00000 0.62451 1.00000
  B4 B 0.12492 0.00000 0.37549 1.00000
  Os1 Os 0.78538 0.50000 0.06721 1.00000
  Os2 Os 0.21462 0.50000 0.93279 1.00000
  Os3 Os 0.56763 0.50000 0.28465 1.00000
  Os4 Os 0.43237 0.50000 0.71535 1.00000
  Os5 Os 0.06780 0.50000 0.21568 1.00000
  Os6 Os 0.93220 0.50000 0.78432 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.71475 0.50000 0.56735 1.00000
  Ru4 Ru 0.28525 0.50000 0.43265 1.00000
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