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NiPd3Br8

Alexandria ALEX

Alex-ID: agm006022018 · Space group: R-3m (#166)

Basic Information

Formula
NiPd3Br8
Alex-ID
agm006022018
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
350.88
ų
Cell a
7.6998
Å
Cell b
7.7022
Å
Cell c
8.1706
Å
α angle
118.37
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPd3Br8
Ni
1.00 · 8.3%
Pd
3.00 · 25.0%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
-0.2107
eV/atom
Corrected total energy
-37.2733
eV
Raw total energy
-37.2733
eV

Electronic Structure

Indirect band gap
0.0411
eV
Direct band gap
0.1955
eV
DOS at Fermi level
3.9646
Total magnetisation
8.0392
μB

Additional Information

Prototype ID

AB3C8_17_spg12

Decomposition

PdBr2 NiBr2

Computed at

2023-09-08 15:26:47.713530

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: agm006022018).

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 agm006022018
data_agm006022018
_cell_length_a     7.69985
_cell_length_b     7.70217
_cell_length_c     8.17060
_cell_angle_alpha  118.37157
_cell_angle_beta   89.99997
_cell_angle_gamma  119.99005
_cell_volume       350.87966
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.26081 0.52161 0.78397 1.00000
  Br2 Br 0.73919 0.47839 0.21603 1.00000
  Br3 Br 0.24974 0.01954 0.79093 1.00000
  Br4 Br 0.76980 0.01954 0.79093 1.00000
  Br5 Br 0.76975 0.53949 0.79082 1.00000
  Br6 Br 0.23025 0.46051 0.20918 1.00000
  Br7 Br 0.23020 0.98046 0.20907 1.00000
  Br8 Br 0.75026 0.98046 0.20907 1.00000
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