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Nb14MoPd

Alexandria ALEX

Alex-ID: agm068307985 · Space group: Cmmm (#65)

Basic Information

Formula
Nb14MoPd
Alex-ID
agm068307985
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
286.23
ų
Cell a
5.7613
Å
Cell b
5.7613
Å
Cell c
9.1906
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb14MoPd
Nb
14.00 · 87.5%
Mo
1.00 · 6.3%
Pd
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.0710
eV/atom
Corrected total energy
-158.1357
eV
Raw total energy
-158.1357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
20.4484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_2_spg38

Decomposition

Nb7Pd Nb3Mo2 Nb15Pd

Computed at

2025-03-12 01:34:55

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: agm068307985).

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 agm068307985
data_agm068307985
_cell_length_a     5.76131
_cell_length_b     5.76131
_cell_length_c     9.19059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.23477
_cell_volume       286.23322
_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 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.50000 0.00000 0.50000 1.00000
  Nb4 Nb 0.50000 0.00000 0.00000 1.00000
  Nb5 Nb 0.00000 0.50000 0.50000 1.00000
  Nb6 Nb 0.00000 0.50000 0.00000 1.00000
  Nb7 Nb 0.75742 0.75742 0.74579 1.00000
  Nb8 Nb 0.75742 0.75742 0.25421 1.00000
  Nb9 Nb 0.24258 0.24258 0.74579 1.00000
  Nb10 Nb 0.24258 0.24258 0.25421 1.00000
  Nb11 Nb 0.74843 0.25157 0.74674 1.00000
  Nb12 Nb 0.74843 0.25157 0.25326 1.00000
  Nb13 Nb 0.25157 0.74843 0.74674 1.00000
  Nb14 Nb 0.25157 0.74843 0.25326 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
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