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NbGaPd14

Alexandria ALEX

Alex-ID: agm005772370 · Space group: P4/mmm (#123)

Basic Information

Formula
NbGaPd14
Alex-ID
agm005772370
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
246.50
ų
Cell a
5.6462
Å
Cell b
5.6462
Å
Cell c
7.7321
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbGaPd14
Nb
1.00 · 6.3%
Ga
1.00 · 6.3%
Pd
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.2365
eV/atom
Corrected total energy
-89.5835
eV
Raw total energy
-89.5835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
20.3637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Ga5Pd13 NbPd8 Pd

Computed at

2023-07-18 18:05:26.712237

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: agm005772370).

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 agm005772370
data_agm005772370
_cell_length_a     5.64624
_cell_length_b     5.64624
_cell_length_c     7.73207
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00278
_cell_volume       246.49869
_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 0.87499 0.87499 0.50000 1.00000
  Ga1 Ga 0.37498 0.37498 0.50000 1.00000
  Pd1 Pd 0.87500 0.87500 0.00000 1.00000
  Pd2 Pd 0.37500 0.37500 0.00000 1.00000
  Pd3 Pd 0.87500 0.37501 0.50000 1.00000
  Pd4 Pd 0.87500 0.37500 0.00000 1.00000
  Pd5 Pd 0.37501 0.87500 0.50000 1.00000
  Pd6 Pd 0.37500 0.87500 0.00000 1.00000
  Pd7 Pd 0.62526 0.12474 0.25679 1.00000
  Pd8 Pd 0.62526 0.12474 0.74321 1.00000
  Pd9 Pd 0.12474 0.62526 0.25679 1.00000
  Pd10 Pd 0.12474 0.62526 0.74321 1.00000
  Pd11 Pd 0.62518 0.62518 0.25680 1.00000
  Pd12 Pd 0.62518 0.62518 0.74320 1.00000
  Pd13 Pd 0.12483 0.12483 0.25682 1.00000
  Pd14 Pd 0.12483 0.12483 0.74318 1.00000
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