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NiBi2Pt

Alexandria ALEX

Alex-ID: agm005777593 · Space group: Amm2 (#38)

Basic Information

Formula
NiBi2Pt
Alex-ID
agm005777593
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
169.42
ų
Cell a
3.8749
Å
Cell b
6.7168
Å
Cell c
6.7917
Å
α angle
90.00
°
β angle
106.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiBi2Pt
Ni
2.00 · 25.0%
Bi
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1844
eV/atom
Formation energy
-0.0018
eV/atom
Corrected total energy
-39.2820
eV
Raw total energy
-39.2820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0628
eV
DOS at Fermi level
5.0774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_348_spg63

Decomposition

Bi2Pt Ni

Computed at

2023-07-13 01:19:18.594128

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: agm005777593).

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 agm005777593
data_agm005777593
_cell_length_a     3.87492
_cell_length_b     6.71677
_cell_length_c     6.79173
_cell_angle_alpha  90.00000
_cell_angle_beta   106.57485
_cell_angle_gamma  90.00000
_cell_volume       169.42310
_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
  Ni1 Ni 0.30641 0.68953 0.61283 1.00000
  Ni2 Ni 0.30641 0.31047 0.61283 1.00000
  Bi1 Bi 0.74983 0.00000 0.49967 1.00000
  Bi2 Bi 0.67022 0.50000 0.34043 1.00000
  Bi3 Bi 0.93107 0.50000 0.86214 1.00000
  Bi4 Bi 0.46848 0.00000 0.93697 1.00000
  Pt1 Pt 0.10182 0.20682 0.20364 1.00000
  Pt2 Pt 0.10182 0.79318 0.20364 1.00000
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