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NiPd3Se2

Alexandria ALEX

Alex-ID: agm005696574 · Space group: Ibam (#72)

Basic Information

Formula
NiPd3Se2
Alex-ID
agm005696574
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
214.03
ų
Cell a
5.9614
Å
Cell b
6.9472
Å
Cell c
6.9031
Å
α angle
59.77
°
β angle
64.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPd3Se2
Ni
2.00 · 16.7%
Pd
6.00 · 50.0%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1970
eV/atom
Formation energy
-0.0384
eV/atom
Corrected total energy
-57.1485
eV
Raw total energy
-57.1485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
13.4420
Total magnetisation
0.1357
μB

Additional Information

Prototype ID

AB2C3_444_spg72

Decomposition

Pd3Se2 Ni

Computed at

2023-08-29 18:03:54.104249

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: agm005696574).

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 agm005696574
data_agm005696574
_cell_length_a     5.96144
_cell_length_b     6.94723
_cell_length_c     6.90307
_cell_angle_alpha  59.76555
_cell_angle_beta   64.45393
_cell_angle_gamma  90.00267
_cell_volume       214.03200
_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 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.46383 0.21440 0.57181 1.00000
  Pd2 Pd 0.03622 0.78581 0.42818 1.00000
  Pd3 Pd 0.53617 0.78560 0.42819 1.00000
  Pd4 Pd 0.96378 0.21419 0.57182 1.00000
  Pd5 Pd 0.24987 0.49952 0.99997 1.00000
  Pd6 Pd 0.75013 0.50048 0.00003 1.00000
  Se1 Se 0.63014 0.40366 0.73974 1.00000
  Se2 Se 0.86980 0.14308 0.26043 1.00000
  Se3 Se 0.13020 0.85692 0.73957 1.00000
  Se4 Se 0.36986 0.59634 0.26026 1.00000
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