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Be2Nb2AlOs5

Alexandria ALEX

Alex-ID: agm005143735 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Be2Nb2AlOs5
Alex-ID
agm005143735
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
272.36
ų
Cell a
3.1196
Å
Cell b
9.3438
Å
Cell c
9.3438
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Nb2AlOs5
Be
4.00 · 20.0%
Nb
4.00 · 20.0%
Al
2.00 · 10.0%
Os
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-0.2865
eV/atom
Corrected total energy
-180.7018
eV
Raw total energy
-180.7018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

NbAlOs2 Be3Os2 BeNbOs Os

Computed at

2022-07-14 14:48:54.057639

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: agm005143735).

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 agm005143735
data_agm005143735
_cell_length_a     3.11957
_cell_length_b     9.34377
_cell_length_c     9.34377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.35788
_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
  Be1 Be 0.00000 0.12497 0.62497 1.00000
  Be2 Be 0.00000 0.87503 0.37503 1.00000
  Be3 Be 0.00000 0.62497 0.87503 1.00000
  Be4 Be 0.00000 0.37503 0.12497 1.00000
  Nb1 Nb 0.00000 0.67517 0.17517 1.00000
  Nb2 Nb 0.00000 0.32483 0.82483 1.00000
  Nb3 Nb 0.00000 0.17517 0.32483 1.00000
  Nb4 Nb 0.00000 0.82483 0.67517 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Os1 Os 0.50000 0.20822 0.06822 1.00000
  Os2 Os 0.50000 0.79178 0.93178 1.00000
  Os3 Os 0.50000 0.06822 0.79178 1.00000
  Os4 Os 0.50000 0.70822 0.43178 1.00000
  Os5 Os 0.50000 0.93178 0.20822 1.00000
  Os6 Os 0.50000 0.29178 0.56822 1.00000
  Os7 Os 0.50000 0.56822 0.70822 1.00000
  Os8 Os 0.50000 0.43178 0.29178 1.00000
  Os9 Os 0.50000 0.50000 0.00000 1.00000
  Os10 Os 0.50000 0.00000 0.50000 1.00000
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