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CsPdF4

Alexandria ALEX

Alex-ID: agm002149403 · Space group: C2/m (#12)

Basic Information

Formula
CsPdF4
Alex-ID
agm002149403
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.94
ų
Cell a
5.5751
Å
Cell b
6.2049
Å
Cell c
8.0846
Å
α angle
116.48
°
β angle
114.41
°
γ angle
79.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPdF4
Cs
2.00 · 16.7%
Pd
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-2.1350
eV/atom
Corrected total energy
-49.0827
eV
Raw total energy
-49.0827
eV

Electronic Structure

Indirect band gap
0.2420
eV
Direct band gap
0.2467
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_192_spg12

Decomposition

PdF2 Cs2PdF6

Computed at

2018-07-11 00:29:14

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: agm002149403).

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 agm002149403
data_agm002149403
_cell_length_a     5.57513
_cell_length_b     6.20492
_cell_length_c     8.08458
_cell_angle_alpha  116.48243
_cell_angle_beta   114.41456
_cell_angle_gamma  79.69321
_cell_volume       227.93674
_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 0.22698 0.22695 0.45400 1.00000
  Cs2 Cs 0.77302 0.77305 0.54600 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  F1 F 0.15383 0.17167 0.00014 1.00000
  F2 F 0.85309 0.35262 0.70569 1.00000
  F3 F 0.31824 0.69921 0.79338 1.00000
  F4 F 0.52461 0.90549 0.20643 1.00000
  F5 F 0.84617 0.82833 0.99986 1.00000
  F6 F 0.47539 0.09451 0.79357 1.00000
  F7 F 0.14691 0.64738 0.29431 1.00000
  F8 F 0.68176 0.30079 0.20662 1.00000
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