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Nb3Ga3Os2Pd

Alexandria ALEX

Alex-ID: agm033367266 · Space group: P-62m (#189)

Basic Information

Formula
Nb3Ga3Os2Pd
Alex-ID
agm033367266
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
144.77
ų
Cell a
7.3959
Å
Cell b
7.3959
Å
Cell c
3.0561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Ga3Os2Pd
Nb
3.00 · 33.3%
Ga
3.00 · 33.3%
Os
2.00 · 22.2%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.3562
eV/atom
Corrected total energy
-70.1553
eV
Raw total energy
-70.1553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0801
eV
DOS at Fermi level
4.9233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Nb3Os2 NbGaOs Nb3Ga2 GaPd

Computed at

2025-03-18 13:17:59

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: agm033367266).

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 agm033367266
data_agm033367266
_cell_length_a     7.39592
_cell_length_b     7.39592
_cell_length_c     3.05614
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       144.77338
_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 0.38461 0.50000 1.00000
  Nb2 Nb 0.61539 0.61539 0.50000 1.00000
  Nb3 Nb 0.38461 0.00000 0.50000 1.00000
  Ga1 Ga 0.71525 0.00000 0.00000 1.00000
  Ga2 Ga 0.28475 0.28475 0.00000 1.00000
  Ga3 Ga 0.00000 0.71525 0.00000 1.00000
  Os1 Os 0.33333 0.66667 0.00000 1.00000
  Os2 Os 0.66667 0.33333 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
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