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NbPt7

Alexandria ALEX

Alex-ID: agm007929907 · Space group: I4/mmm (#139)

Basic Information

Formula
NbPt7
Alex-ID
agm007929907
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.02
ų
Cell a
8.4183
Å
Cell b
8.4183
Å
Cell c
8.4183
Å
α angle
152.49
°
β angle
152.49
°
γ angle
39.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbPt7
Nb
1.00 · 12.5%
Pt
7.00 · 87.5%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.3324
eV/atom
Corrected total energy
-55.3453
eV
Raw total energy
-55.3453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_138_spg139

Decomposition

NbPt5 NbPt8

Computed at

2024-05-04 13:16:27.812325

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: agm007929907).

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 agm007929907
data_agm007929907
_cell_length_a     8.41827
_cell_length_b     8.41827
_cell_length_c     8.41827
_cell_angle_alpha  152.49428
_cell_angle_beta   152.49428
_cell_angle_gamma  39.29192
_cell_volume       127.01824
_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
  Pt1 Pt 0.87870 0.37870 0.50000 1.00000
  Pt2 Pt 0.74635 0.74635 0.00000 1.00000
  Pt3 Pt 0.62130 0.12130 0.50000 1.00000
  Pt4 Pt 0.50000 0.50000 0.00000 1.00000
  Pt5 Pt 0.37870 0.87870 0.50000 1.00000
  Pt6 Pt 0.25365 0.25365 0.00000 1.00000
  Pt7 Pt 0.12130 0.62130 0.50000 1.00000
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