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Nb2AlFe2B2Os3

Alexandria ALEX

Alex-ID: agm010738360 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Nb2AlFe2B2Os3
Alex-ID
agm010738360
Elements
5
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
247.42
ų
Cell a
2.9832
Å
Cell b
9.1294
Å
Cell c
9.0848
Å
α angle
90.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2AlFe2B2Os3
Nb
4.00 · 20.0%
Al
2.00 · 10.0%
Fe
4.00 · 20.0%
B
4.00 · 20.0%
Os
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.4428
eV/atom
Corrected total energy
-184.5648
eV
Raw total energy
-184.5648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
11.4025
Total magnetisation
0.3282
μB

Additional Information

Prototype ID

AB2C2D2E3_4_spg10

Decomposition

Nb2AlFe5B2 Nb2AlFe(BOs2)2

Computed at

2024-04-21 07:48:16.930642

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: agm010738360).

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 agm010738360
data_agm010738360
_cell_length_a     2.98323
_cell_length_b     9.12938
_cell_length_c     9.08479
_cell_angle_alpha  90.33063
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.42071
_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 0.00000 0.33299 0.32385 1.00000
  Nb2 Nb 0.00000 0.66701 0.67615 1.00000
  Nb3 Nb 0.00000 0.82107 0.17574 1.00000
  Nb4 Nb 0.00000 0.17893 0.82426 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.50000 0.43576 0.77971 1.00000
  Fe4 Fe 0.50000 0.56424 0.22029 1.00000
  B1 B 0.00000 0.88312 0.88387 1.00000
  B2 B 0.00000 0.11688 0.11613 1.00000
  B3 B 0.00000 0.38773 0.62662 1.00000
  B4 B 0.00000 0.61227 0.37338 1.00000
  Os1 Os 0.50000 0.93400 0.71803 1.00000
  Os2 Os 0.50000 0.06600 0.28197 1.00000
  Os3 Os 0.50000 0.71583 0.93655 1.00000
  Os4 Os 0.50000 0.28417 0.06345 1.00000
  Os5 Os 0.50000 0.77689 0.43316 1.00000
  Os6 Os 0.50000 0.22311 0.56684 1.00000
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