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NbHPd

Alexandria ALEX

Alex-ID: agm001847985 · Space group: I4mm (#107)

Basic Information

Formula
NbHPd
Alex-ID
agm001847985
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
42.72
ų
Cell a
3.6740
Å
Cell b
3.6740
Å
Cell c
4.0945
Å
α angle
116.66
°
β angle
116.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbHPd
H
1.00 · 33.3%
Nb
1.00 · 33.3%
Pd
1.00 · 33.3%

Energy & Stability

Energy above hull
0.8472
eV/atom
Formation energy
0.4677
eV/atom
Corrected total energy
-17.0991
eV
Raw total energy
-17.0991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_57_spg107

Decomposition

NbH2 NbPd2

Computed at

2021-08-29 11:46:17

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: agm001847985).

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 agm001847985
data_agm001847985
_cell_length_a     3.67399
_cell_length_b     3.67399
_cell_length_c     4.09450
_cell_angle_alpha  116.65709
_cell_angle_beta   116.65709
_cell_angle_gamma  90.00000
_cell_volume       42.71885
_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
  H1 H 0.96457 0.96457 0.92913 1.00000
  Nb1 Nb 0.64485 0.64485 0.28970 1.00000
  Pd1 Pd 0.24058 0.24058 0.48116 1.00000
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