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CdNiPd2F8

Alexandria ALEX

Alex-ID: agm004890367 · Space group: I-4m2 (#119)

Basic Information

Formula
CdNiPd2F8
Alex-ID
agm004890367
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
176.97
ų
Cell a
6.1476
Å
Cell b
6.1476
Å
Cell c
6.1476
Å
α angle
113.00
°
β angle
113.00
°
γ angle
102.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdNiPd2F8
Cd
1.00 · 8.3%
Ni
1.00 · 8.3%
Pd
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3859
eV/atom
Formation energy
-1.4971
eV/atom
Corrected total energy
-46.4227
eV
Raw total energy
-44.2587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.2938
Total magnetisation
6.0045
μB

Additional Information

Prototype ID

ABC2D8_296_spg119

Decomposition

NiF2 CdF2 PdF2

Computed at

2022-12-22 23:36:42.234824

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: agm004890367).

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 agm004890367
data_agm004890367
_cell_length_a     6.14755
_cell_length_b     6.14755
_cell_length_c     6.14755
_cell_angle_alpha  112.99511
_cell_angle_beta   112.99511
_cell_angle_gamma  102.63239
_cell_volume       176.96912
_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
  Cd1 Cd 0.25000 0.75000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  F1 F 0.33468 0.03831 0.29636 1.00000
  F2 F 0.28042 0.46033 0.17991 1.00000
  F3 F 0.28042 0.10051 0.82009 1.00000
  F4 F 0.74195 0.03831 0.70364 1.00000
  F5 F 0.89949 0.71958 0.17991 1.00000
  F6 F 0.96169 0.25805 0.29636 1.00000
  F7 F 0.96169 0.66532 0.70364 1.00000
  F8 F 0.53967 0.71958 0.82009 1.00000
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