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NaBi2Pd7

Alexandria ALEX

Alex-ID: agm003508705 · Space group: Cmmm (#65)

Basic Information

Formula
NaBi2Pd7
Alex-ID
agm003508705
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
222.34
ų
Cell a
4.2666
Å
Cell b
7.9706
Å
Cell c
7.9707
Å
α angle
124.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBi2Pd7
Na
1.00 · 10.0%
Bi
2.00 · 20.0%
Pd
7.00 · 70.0%

Energy & Stability

Energy above hull
0.3642
eV/atom
Formation energy
0.1111
eV/atom
Corrected total energy
-44.3200
eV
Raw total energy
-44.3200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

BiPd5 Na2BiPd3 BiPd3

Computed at

2022-03-13 05:24:54.726664

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: agm003508705).

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 agm003508705
data_agm003508705
_cell_length_a     4.26663
_cell_length_b     7.97063
_cell_length_c     7.97066
_cell_angle_alpha  124.88980
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.34140
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.69594 0.30406 1.00000
  Bi2 Bi 0.50000 0.30406 0.69594 1.00000
  Pd1 Pd 0.00000 0.80807 0.19192 1.00000
  Pd2 Pd 0.00000 0.19193 0.80808 1.00000
  Pd3 Pd 0.50000 0.08048 0.28723 1.00000
  Pd4 Pd 0.50000 0.91952 0.71277 1.00000
  Pd5 Pd 0.50000 0.28723 0.08048 1.00000
  Pd6 Pd 0.50000 0.71277 0.91952 1.00000
  Pd7 Pd 0.50000 0.50000 0.50000 1.00000
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