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HEAS Data Platform · Materials Science Database

Nb2Ni3Pd4

Alexandria ALEX

Alex-ID: agm005654588 · Space group: C2/m (#12)

Basic Information

Formula
Nb2Ni3Pd4
Alex-ID
agm005654588
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.15
ų
Cell a
3.8271
Å
Cell b
4.8207
Å
Cell c
8.0165
Å
α angle
74.13
°
β angle
76.19
°
γ angle
66.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Ni3Pd4
Nb
2.00 · 22.2%
Ni
3.00 · 33.3%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.2973
eV/atom
Corrected total energy
-60.9383
eV
Raw total energy
-60.9383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1000
eV
DOS at Fermi level
6.5256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_847_spg12

Decomposition

NbNi4Pd NbPd3 NbNi3

Computed at

2023-06-27 17:34:58.911989

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: agm005654588).

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 agm005654588
data_agm005654588
_cell_length_a     3.82713
_cell_length_b     4.82068
_cell_length_c     8.01650
_cell_angle_alpha  74.12722
_cell_angle_beta   76.19000
_cell_angle_gamma  66.61242
_cell_volume       129.14556
_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 0.32629 0.11360 0.23382 1.00000
  Nb2 Nb 0.67371 0.88640 0.76618 1.00000
  Ni1 Ni 0.33127 0.78312 0.55434 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.66873 0.21688 0.44566 1.00000
  Pd1 Pd 0.66285 0.56349 0.11081 1.00000
  Pd2 Pd 0.01004 0.31819 0.66173 1.00000
  Pd3 Pd 0.98996 0.68181 0.33827 1.00000
  Pd4 Pd 0.33715 0.43651 0.88919 1.00000
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