Navigation

HEAS Data Platform · Materials Science Database

Ni4Bi8Pt

Alexandria ALEX

Alex-ID: agm097965487 · Space group: P-3m1 (#164)

Basic Information

Formula
Ni4Bi8Pt
Alex-ID
agm097965487
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
316.25
ų
Cell a
8.1425
Å
Cell b
8.1425
Å
Cell c
5.5080
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4Bi8Pt
Ni
4.00 · 30.8%
Bi
8.00 · 61.5%
Pt
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.0383
eV/atom
Corrected total energy
-60.7691
eV
Raw total energy
-60.7691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.2594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_543_spg12

Decomposition

NiBi2 Bi2Pt Ni

Computed at

2025-06-17 07:52:03

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: agm097965487).

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 agm097965487
data_agm097965487
_cell_length_a     8.14245
_cell_length_b     8.14245
_cell_length_c     5.50802
_cell_angle_alpha  89.99723
_cell_angle_beta   90.00277
_cell_angle_gamma  120.00183
_cell_volume       316.24844
_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 0.00049 0.99951 0.99988 1.00000
  Ni2 Ni 0.00030 0.49959 0.99977 1.00000
  Ni3 Ni 0.50029 0.49971 0.00002 1.00000
  Ni4 Ni 0.50041 0.99970 0.99977 1.00000
  Bi1 Bi 0.82764 0.17236 0.23254 1.00000
  Bi2 Bi 0.82752 0.65397 0.23278 1.00000
  Bi3 Bi 0.33359 0.66641 0.25601 1.00000
  Bi4 Bi 0.34603 0.17248 0.23278 1.00000
  Bi5 Bi 0.65482 0.82688 0.76709 1.00000
  Bi6 Bi 0.66690 0.33310 0.74368 1.00000
  Bi7 Bi 0.17312 0.34518 0.76709 1.00000
  Bi8 Bi 0.17325 0.82675 0.76689 1.00000
  Pt1 Pt 0.00041 0.99959 0.49981 1.00000
Get direct link