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CsNi2Pd

Alexandria ALEX

Alex-ID: agm002867833 · Space group: I4_1/amd (#141)

Basic Information

Formula
CsNi2Pd
Alex-ID
agm002867833
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
212.09
ų
Cell a
5.0126
Å
Cell b
5.0126
Å
Cell c
9.1549
Å
α angle
74.11
°
β angle
74.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNi2Pd
Cs
2.00 · 25.0%
Ni
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6877
eV/atom
Formation energy
0.6703
eV/atom
Corrected total energy
-29.8718
eV
Raw total energy
-29.8718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.7753
Total magnetisation
3.8235
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Cs Ni Cs2Pd3

Computed at

2017-03-14 23:49:02

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: agm002867833).

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 agm002867833
data_agm002867833
_cell_length_a     5.01258
_cell_length_b     5.01258
_cell_length_c     9.15494
_cell_angle_alpha  74.11165
_cell_angle_beta   74.11165
_cell_angle_gamma  90.00000
_cell_volume       212.08768
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.37495 0.12500 0.25000 1.00000
  Ni2 Ni 0.37505 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.62505 0.75000 1.00000
  Ni4 Ni 0.87500 0.62495 0.75000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
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