Navigation

HEAS Data Platform · Materials Science Database

Nb2Fe6HPd

Alexandria ALEX

Alex-ID: agm007632239 · Space group: R-3m (#166)

Basic Information

Formula
Nb2Fe6HPd
Alex-ID
agm007632239
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
125.94
ų
Cell a
6.6706
Å
Cell b
6.6706
Å
Cell c
6.6706
Å
α angle
43.16
°
β angle
43.16
°
γ angle
43.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Fe6HPd
Nb
2.00 · 20.0%
Fe
6.00 · 60.0%
H
1.00 · 10.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2916
eV/atom
Formation energy
0.1321
eV/atom
Corrected total energy
-78.0275
eV
Raw total energy
-78.0275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9767
Total magnetisation
9.1035
μB

Additional Information

Prototype ID

ABC2D6_239_spg5

Decomposition

Nb3Fe8Pd NbPd3 NbH2 Fe

Computed at

2024-05-29 09:03:40.630439

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: agm007632239).

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 agm007632239
data_agm007632239
_cell_length_a     6.67059
_cell_length_b     6.67059
_cell_length_c     6.67059
_cell_angle_alpha  43.16198
_cell_angle_beta   43.16198
_cell_angle_gamma  43.16198
_cell_volume       125.93589
_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 0.78711 0.78711 0.78711 1.00000
  Nb2 Nb 0.21289 0.21289 0.21289 1.00000
  Fe1 Fe 0.71969 0.22193 0.22193 1.00000
  Fe2 Fe 0.22193 0.22193 0.71969 1.00000
  Fe3 Fe 0.22193 0.71969 0.22193 1.00000
  Fe4 Fe 0.77807 0.28031 0.77807 1.00000
  Fe5 Fe 0.77807 0.77807 0.28031 1.00000
  Fe6 Fe 0.28031 0.77807 0.77807 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
Get direct link