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Ba8NiPd3I4

Alexandria ALEX

Alex-ID: agm004734741 · Space group: R-3m (#166)

Basic Information

Formula
Ba8NiPd3I4
Alex-ID
agm004734741
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
654.11
ų
Cell a
9.2779
Å
Cell b
10.2821
Å
Cell c
9.2767
Å
α angle
116.83
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8NiPd3I4
Ba
8.00 · 50.0%
Ni
1.00 · 6.3%
Pd
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.8987
eV/atom
Corrected total energy
-57.3240
eV
Raw total energy
-57.3240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
10.2843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Ba2Ni2I Ba4Pd2I BaI2

Computed at

2023-02-05 00:07:40.899188

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: agm004734741).

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 agm004734741
data_agm004734741
_cell_length_a     9.27789
_cell_length_b     10.28208
_cell_length_c     9.27669
_cell_angle_alpha  116.82592
_cell_angle_beta   120.00174
_cell_angle_gamma  89.99774
_cell_volume       654.11377
_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
  Ba1 Ba 0.23168 0.70207 0.97051 1.00000
  Ba2 Ba 0.23173 0.70210 0.46346 1.00000
  Ba3 Ba 0.26562 0.29697 0.53125 1.00000
  Ba4 Ba 0.73883 0.70207 0.97051 1.00000
  Ba5 Ba 0.26117 0.29793 0.02949 1.00000
  Ba6 Ba 0.73438 0.70303 0.46875 1.00000
  Ba7 Ba 0.76827 0.29790 0.53654 1.00000
  Ba8 Ba 0.76832 0.29793 0.02949 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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