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Nb5V3Pd

Alexandria ALEX

Alex-ID: agm072847261 · Space group: Cm (#8)

Basic Information

Formula
Nb5V3Pd
Alex-ID
agm072847261
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
147.85
ų
Cell a
4.5713
Å
Cell b
5.3693
Å
Cell c
7.0370
Å
α angle
81.94
°
β angle
108.95
°
γ angle
115.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5V3Pd
Nb
5.00 · 55.6%
V
3.00 · 33.3%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
-0.0042
eV/atom
Corrected total energy
-82.9356
eV
Raw total energy
-82.9356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
10.2256
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB3C5_1332_spg8

Decomposition

Nb7Pd Nb2Pd NbV2

Computed at

2024-09-25 23:07:45.891494

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: agm072847261).

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 agm072847261
data_agm072847261
_cell_length_a     4.57135
_cell_length_b     5.36931
_cell_length_c     7.03702
_cell_angle_alpha  81.94049
_cell_angle_beta   108.94726
_cell_angle_gamma  115.17193
_cell_volume       147.85079
_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 0.42783 0.54791 0.79451 1.00000
  Nb2 Nb 0.76447 0.89365 0.12196 1.00000
  Nb3 Nb 0.09495 0.21266 0.46434 1.00000
  Nb4 Nb 0.08846 0.54629 0.11775 1.00000
  Nb5 Nb 0.76223 0.54678 0.46420 1.00000
  V1 V 0.10318 0.89714 0.79643 1.00000
  V2 V 0.76294 0.21422 0.79734 1.00000
  V3 V 0.42093 0.21475 0.11353 1.00000
  Pd1 Pd 0.43427 0.89469 0.46079 1.00000
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