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Pa2NbAl2Os5

Alexandria ALEX

Alex-ID: agm005143879 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pa2NbAl2Os5
Alex-ID
agm005143879
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
346.29
ų
Cell a
3.5122
Å
Cell b
9.9295
Å
Cell c
9.9295
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2NbAl2Os5
Pa
4.00 · 20.0%
Nb
2.00 · 10.0%
Al
4.00 · 20.0%
Os
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1912
eV/atom
Formation energy
-0.2565
eV/atom
Corrected total energy
-190.5430
eV
Raw total energy
-190.5430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
12.6692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

NbAl2Os3 PaOs

Computed at

2023-03-24 03:51:18.873298

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: agm005143879).

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 agm005143879
data_agm005143879
_cell_length_a     3.51220
_cell_length_b     9.92952
_cell_length_c     9.92952
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.28630
_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
  Pa1 Pa 0.00000 0.67452 0.17452 1.00000
  Pa2 Pa 0.00000 0.32548 0.82548 1.00000
  Pa3 Pa 0.00000 0.17452 0.32548 1.00000
  Pa4 Pa 0.00000 0.82548 0.67452 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.12287 0.62287 1.00000
  Al2 Al 0.00000 0.87713 0.37713 1.00000
  Al3 Al 0.00000 0.62287 0.87713 1.00000
  Al4 Al 0.00000 0.37713 0.12287 1.00000
  Os1 Os 0.50000 0.20516 0.07257 1.00000
  Os2 Os 0.50000 0.79484 0.92743 1.00000
  Os3 Os 0.50000 0.07257 0.79484 1.00000
  Os4 Os 0.50000 0.70516 0.42743 1.00000
  Os5 Os 0.50000 0.92743 0.20516 1.00000
  Os6 Os 0.50000 0.29484 0.57257 1.00000
  Os7 Os 0.50000 0.57257 0.70516 1.00000
  Os8 Os 0.50000 0.42743 0.29484 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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