Navigation

HEAS Data Platform · Materials Science Database

CsPdF4

Alexandria ALEX

Alex-ID: agm005779467 · Space group: Cmc2_1 (#36)

Basic Information

Formula
CsPdF4
Alex-ID
agm005779467
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
229.07
ų
Cell a
4.4210
Å
Cell b
6.3733
Å
Cell c
8.4249
Å
α angle
90.00
°
β angle
105.21
°
γ angle
90.00
°

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
0.0497
eV/atom
Formation energy
-2.1405
eV/atom
Corrected total energy
-49.1485
eV
Raw total energy
-49.1485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1869_spg63

Decomposition

PdF2 Cs2PdF6

Computed at

2023-07-28 07:54:21.757636

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: agm005779467).

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 agm005779467
data_agm005779467
_cell_length_a     4.42103
_cell_length_b     6.37329
_cell_length_c     8.42487
_cell_angle_alpha  90.00000
_cell_angle_beta   105.21131
_cell_angle_gamma  90.00000
_cell_volume       229.06693
_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 0.84748 0.80571 0.69497 1.00000
  Cs2 Cs 0.15252 0.30571 0.30503 1.00000
  Pd1 Pd 0.57652 0.77010 0.15305 1.00000
  Pd2 Pd 0.42348 0.27010 0.84695 1.00000
  F1 F 0.92532 0.26960 0.85064 1.00000
  F2 F 0.07468 0.76960 0.14936 1.00000
  F3 F 0.47554 0.96356 0.95108 1.00000
  F4 F 0.52446 0.46356 0.04892 1.00000
  F5 F 0.67800 0.60593 0.35599 1.00000
  F6 F 0.32200 0.10593 0.64401 1.00000
  F7 F 0.64561 0.01849 0.29121 1.00000
  F8 F 0.35439 0.51849 0.70879 1.00000
Get direct link