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Nb14PdPt

Alexandria ALEX

Alex-ID: agm005809010 · Space group: Cmmm (#65)

Basic Information

Formula
Nb14PdPt
Alex-ID
agm005809010
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
285.99
ų
Cell a
5.7518
Å
Cell b
5.7518
Å
Cell c
9.1385
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb14PdPt
Nb
14.00 · 87.5%
Pd
1.00 · 6.3%
Pt
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.1415
eV/atom
Corrected total energy
-154.5220
eV
Raw total energy
-154.5220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
16.7008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_4_spg38

Decomposition

Nb15Pt Nb3Pt Nb2Pd

Computed at

2023-07-19 00:03:33.136882

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: agm005809010).

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 agm005809010
data_agm005809010
_cell_length_a     5.75178
_cell_length_b     5.75178
_cell_length_c     9.13845
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.92062
_cell_volume       285.99204
_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 0.12504 0.87496 0.00000 1.00000
  Nb2 Nb 0.62506 0.37494 0.00000 1.00000
  Nb3 Nb 0.12502 0.37514 0.50000 1.00000
  Nb4 Nb 0.12505 0.37494 0.00000 1.00000
  Nb5 Nb 0.62486 0.87498 0.50000 1.00000
  Nb6 Nb 0.62506 0.87495 0.00000 1.00000
  Nb7 Nb 0.37542 0.12541 0.74801 1.00000
  Nb8 Nb 0.37542 0.12541 0.25199 1.00000
  Nb9 Nb 0.87459 0.62458 0.74801 1.00000
  Nb10 Nb 0.87459 0.62458 0.25199 1.00000
  Nb11 Nb 0.37509 0.62491 0.74459 1.00000
  Nb12 Nb 0.37509 0.62491 0.25541 1.00000
  Nb13 Nb 0.87493 0.12507 0.74456 1.00000
  Nb14 Nb 0.87493 0.12507 0.25544 1.00000
  Pd1 Pd 0.12487 0.87513 0.50000 1.00000
  Pt1 Pt 0.62500 0.37500 0.50000 1.00000
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