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Nb2Pd2Pt3

Alexandria ALEX

Alex-ID: agm005559619 · Space group: I2_13 (#199)

Basic Information

Formula
Nb2Pd2Pt3
Alex-ID
agm005559619
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
244.78
ų
Cell a
6.8255
Å
Cell b
6.8255
Å
Cell c
6.8255
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Pd2Pt3
Nb
4.00 · 28.6%
Pd
4.00 · 28.6%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.4925
eV/atom
Formation energy
-0.1110
eV/atom
Corrected total energy
-99.1331
eV
Raw total energy
-99.1331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
12.2324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

NbPdPt2 NbPdPt

Computed at

2023-06-09 10:26:37.425927

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: agm005559619).

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 agm005559619
data_agm005559619
_cell_length_a     6.82548
_cell_length_b     6.82548
_cell_length_c     6.82548
_cell_angle_alpha  109.47124
_cell_angle_beta   109.47121
_cell_angle_gamma  109.47124
_cell_volume       244.78091
_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 1.00000 1.00000 0.37909 1.00000
  Nb2 Nb 0.50000 0.37909 0.50000 1.00000
  Nb3 Nb 0.62091 0.12091 0.12091 1.00000
  Nb4 Nb 0.87909 0.50000 1.00000 1.00000
  Pd1 Pd 1.00000 1.00000 0.81104 1.00000
  Pd2 Pd 0.50000 0.81104 0.50000 1.00000
  Pd3 Pd 0.18896 0.68896 0.68896 1.00000
  Pd4 Pd 0.31104 0.50000 1.00000 1.00000
  Pt1 Pt 0.65997 0.75000 0.90997 1.00000
  Pt2 Pt 0.84003 0.25000 0.59003 1.00000
  Pt3 Pt 0.09003 0.34003 0.25000 1.00000
  Pt4 Pt 0.40997 0.15997 0.75000 1.00000
  Pt5 Pt 0.25000 0.90997 0.15997 1.00000
  Pt6 Pt 0.75000 0.59003 0.34003 1.00000
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