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Nb3Al3Pt2

Alexandria ALEX

Alex-ID: agm010065327 · Space group: Cmcm (#63)

Basic Information

Formula
Nb3Al3Pt2
Alex-ID
agm010065327
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
268.99
ų
Cell a
5.7013
Å
Cell b
5.7013
Å
Cell c
14.2440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Al3Pt2
Nb
6.00 · 37.5%
Al
6.00 · 37.5%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1555
eV/atom
Formation energy
-0.5277
eV/atom
Corrected total energy
-115.6875
eV
Raw total energy
-115.6875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
8.5376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Nb2Al3Pt Nb3Pt AlPt

Computed at

2024-03-22 04:22:26.904291

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: agm010065327).

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 agm010065327
data_agm010065327
_cell_length_a     5.70130
_cell_length_b     5.70130
_cell_length_c     14.24399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.48149
_cell_volume       268.98618
_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 0.03469 0.96531 0.87116 1.00000
  Nb2 Nb 0.96531 0.03469 0.37116 1.00000
  Nb3 Nb 0.03469 0.96531 0.62884 1.00000
  Nb4 Nb 0.96531 0.03469 0.12884 1.00000
  Nb5 Nb 0.37361 0.62639 0.75000 1.00000
  Nb6 Nb 0.62639 0.37361 0.25000 1.00000
  Al1 Al 0.38533 0.61467 0.97646 1.00000
  Al2 Al 0.61467 0.38533 0.47646 1.00000
  Al3 Al 0.38533 0.61467 0.52354 1.00000
  Al4 Al 0.61467 0.38533 0.02354 1.00000
  Al5 Al 0.63508 0.36492 0.75000 1.00000
  Al6 Al 0.36492 0.63508 0.25000 1.00000
  Pt1 Pt 0.23263 0.76737 0.38876 1.00000
  Pt2 Pt 0.76737 0.23263 0.88876 1.00000
  Pt3 Pt 0.23263 0.76737 0.11124 1.00000
  Pt4 Pt 0.76737 0.23263 0.61124 1.00000
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