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Nb12BPd4

Alexandria ALEX

Alex-ID: agm099545482 · Space group: P4/mmm (#123)

Basic Information

Formula
Nb12BPd4
Alex-ID
agm099545482
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
291.47
ų
Cell a
8.1163
Å
Cell b
8.1163
Å
Cell c
4.4246
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb12BPd4
Nb
12.00 · 70.6%
B
1.00 · 5.9%
Pd
4.00 · 23.5%

Energy & Stability

Energy above hull
0.2193
eV/atom
Formation energy
-0.0538
eV/atom
Corrected total energy
-149.1998
eV
Raw total energy
-149.1998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Nb7Pd Nb3B2 Nb2Pd

Computed at

2025-04-13 05:31:08

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: agm099545482).

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 agm099545482
data_agm099545482
_cell_length_a     8.11633
_cell_length_b     8.11633
_cell_length_c     4.42456
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.46664
_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 0.00000 0.72556 0.50000 1.00000
  Nb2 Nb 0.50000 0.73686 0.50000 1.00000
  Nb3 Nb 0.00000 0.27444 0.50000 1.00000
  Nb4 Nb 0.50000 0.26314 0.50000 1.00000
  Nb5 Nb 0.72556 0.00000 0.50000 1.00000
  Nb6 Nb 0.27444 0.00000 0.50000 1.00000
  Nb7 Nb 0.73686 0.50000 0.50000 1.00000
  Nb8 Nb 0.26314 0.50000 0.50000 1.00000
  Nb9 Nb 0.00000 0.00000 0.00000 1.00000
  Nb10 Nb 0.50000 0.00000 0.00000 1.00000
  Nb11 Nb 0.00000 0.50000 0.00000 1.00000
  Nb12 Nb 0.50000 0.50000 0.00000 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.74977 0.74977 0.00000 1.00000
  Pd2 Pd 0.25023 0.74977 0.00000 1.00000
  Pd3 Pd 0.74977 0.25023 0.00000 1.00000
  Pd4 Pd 0.25023 0.25023 0.00000 1.00000
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