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NiBi2Pd

Alexandria ALEX

Alex-ID: agm005777675 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
NiBi2Pd
Alex-ID
agm005777675
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
167.89
ų
Cell a
3.8076
Å
Cell b
6.6332
Å
Cell c
6.9145
Å
α angle
90.00
°
β angle
105.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiBi2Pd
Ni
2.00 · 25.0%
Bi
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1358
eV/atom
Formation energy
-0.0692
eV/atom
Corrected total energy
-38.0310
eV
Raw total energy
-38.0310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0495
eV
DOS at Fermi level
3.8860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_348_spg63

Decomposition

Bi2Pd Ni

Computed at

2023-07-13 01:13:24.291817

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: agm005777675).

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 agm005777675
data_agm005777675
_cell_length_a     3.80764
_cell_length_b     6.63324
_cell_length_c     6.91446
_cell_angle_alpha  90.00000
_cell_angle_beta   105.98221
_cell_angle_gamma  90.00000
_cell_volume       167.88830
_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 0.30876 0.69306 0.61752 1.00000
  Ni2 Ni 0.30876 0.30694 0.61752 1.00000
  Bi1 Bi 0.74802 0.00000 0.49604 1.00000
  Bi2 Bi 0.67673 0.50000 0.35345 1.00000
  Bi3 Bi 0.92887 0.50000 0.85775 1.00000
  Bi4 Bi 0.46585 0.00000 0.93171 1.00000
  Pd1 Pd 0.09954 0.21044 0.19908 1.00000
  Pd2 Pd 0.09954 0.78956 0.19908 1.00000
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