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NbPdPt6

Alexandria ALEX

Alex-ID: agm005755694 · Space group: Fmmm (#69)

Basic Information

Formula
NbPdPt6
Alex-ID
agm005755694
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
126.21
ų
Cell a
4.8729
Å
Cell b
4.8729
Å
Cell c
6.2991
Å
α angle
104.98
°
β angle
104.98
°
γ angle
109.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbPdPt6
Nb
1.00 · 12.5%
Pd
1.00 · 12.5%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.3306
eV/atom
Corrected total energy
-54.4352
eV
Raw total energy
-54.4352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_839_spg69

Decomposition

NbPt5 Nb(PdPt3)2 NbPt8

Computed at

2023-07-25 00:02:13.895871

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: agm005755694).

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 agm005755694
data_agm005755694
_cell_length_a     4.87292
_cell_length_b     4.87292
_cell_length_c     6.29905
_cell_angle_alpha  104.97943
_cell_angle_beta   104.97923
_cell_angle_gamma  109.37674
_cell_volume       126.20811
_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 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.62383 0.12384 0.24770 1.00000
  Pt2 Pt 0.87614 0.37616 0.75230 1.00000
  Pt3 Pt 0.24749 0.24750 0.49501 1.00000
  Pt4 Pt 0.12386 0.62384 0.24770 1.00000
  Pt5 Pt 0.37617 0.87616 0.75230 1.00000
  Pt6 Pt 0.75251 0.75250 0.50499 1.00000
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