Navigation

HEAS Data Platform · Materials Science Database

NbGaPd

Alexandria ALEX

Alex-ID: agm005677898 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
NbGaPd
Alex-ID
agm005677898
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
97.51
ų
Cell a
4.0124
Å
Cell b
3.9739
Å
Cell c
6.4302
Å
α angle
108.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbGaPd
Nb
2.00 · 33.3%
Ga
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1346
eV/atom
Formation energy
-0.3513
eV/atom
Corrected total energy
-38.6918
eV
Raw total energy
-38.6918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0512
eV
DOS at Fermi level
4.2584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

GaPd2 Nb3Ga2 NbPd2

Computed at

2023-06-17 09:22:48.151566

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: agm005677898).

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 agm005677898
data_agm005677898
_cell_length_a     4.01236
_cell_length_b     3.97390
_cell_length_c     6.43015
_cell_angle_alpha  107.99929
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       97.50939
_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 0.32769 0.65537 1.00000
  Nb2 Nb 0.00000 0.67231 0.34463 1.00000
  Ga1 Ga 0.50000 0.84865 0.69730 1.00000
  Ga2 Ga 0.50000 0.15135 0.30270 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
Get direct link