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Nb3(BiPt)4

Alexandria ALEX

Alex-ID: agm008969918 · Space group: P-1 (#2)

Basic Information

Formula
Nb3(BiPt)4
Alex-ID
agm008969918
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
240.64
ų
Cell a
5.6253
Å
Cell b
7.4573
Å
Cell c
6.8576
Å
α angle
121.68
°
β angle
88.77
°
γ angle
99.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3(BiPt)4
Nb
3.00 · 27.3%
Bi
4.00 · 36.4%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3691
eV/atom
Formation energy
-0.0496
eV/atom
Corrected total energy
-70.6303
eV
Raw total energy
-70.6303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_4_spg12

Decomposition

NbPt2 Bi NbPt

Computed at

2024-05-30 06:18:20.451271

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: agm008969918).

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 agm008969918
data_agm008969918
_cell_length_a     5.62534
_cell_length_b     7.45732
_cell_length_c     6.85762
_cell_angle_alpha  121.68376
_cell_angle_beta   88.76941
_cell_angle_gamma  99.57771
_cell_volume       240.64319
_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 0.12561 0.16317 0.20065 1.00000
  Nb2 Nb 0.87439 0.83683 0.79935 1.00000
  Nb3 Nb 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.35735 0.47824 0.71722 1.00000
  Bi2 Bi 0.64265 0.52176 0.28278 1.00000
  Bi3 Bi 0.56596 0.98479 0.23462 1.00000
  Bi4 Bi 0.43404 0.01521 0.76538 1.00000
  Pt1 Pt 0.15739 0.61958 0.42672 1.00000
  Pt2 Pt 0.99484 0.29374 0.93662 1.00000
  Pt3 Pt 0.84261 0.38042 0.57328 1.00000
  Pt4 Pt 0.00516 0.70626 0.06338 1.00000
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