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Cs3PdF6

Alexandria ALEX

Alex-ID: agm014889037 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Cs3PdF6
Alex-ID
agm014889037
Elements
3
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
474.27
ų
Cell a
6.3849
Å
Cell b
7.4441
Å
Cell c
9.9783
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3PdF6
Cs
6.00 · 30.0%
Pd
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-2.4989
eV/atom
Corrected total energy
-82.5480
eV
Raw total energy
-82.5480
eV

Electronic Structure

Indirect band gap
0.5728
eV
Direct band gap
0.6193
eV
DOS at Fermi level
-0.3047
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB3C6_1994_spg13

Decomposition

Cs2PdF5 CsF

Computed at

2025-03-04 14:30:04

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: agm014889037).

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 agm014889037
data_agm014889037
_cell_length_a     6.38487
_cell_length_b     7.44415
_cell_length_c     9.97827
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       474.26653
_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 0.50000 0.30549 0.50000 1.00000
  Cs2 Cs 0.00000 0.69451 0.00000 1.00000
  Cs3 Cs 0.00000 0.19665 0.22562 1.00000
  Cs4 Cs 0.50000 0.80335 0.72562 1.00000
  Cs5 Cs 0.00000 0.19665 0.77438 1.00000
  Cs6 Cs 0.50000 0.80335 0.27438 1.00000
  Pd1 Pd 0.00000 0.79858 0.50000 1.00000
  Pd2 Pd 0.50000 0.20142 0.00000 1.00000
  F1 F 0.00000 0.80289 0.27578 1.00000
  F2 F 0.00000 0.80289 0.72422 1.00000
  F3 F 0.50000 0.19711 0.22422 1.00000
  F4 F 0.50000 0.19711 0.77578 1.00000
  F5 F 0.77915 0.99089 0.50000 1.00000
  F6 F 0.22085 0.99089 0.50000 1.00000
  F7 F 0.77609 0.61078 0.50000 1.00000
  F8 F 0.22391 0.61078 0.50000 1.00000
  F9 F 0.27609 0.38922 0.00000 1.00000
  F10 F 0.72391 0.38922 0.00000 1.00000
  F11 F 0.72085 0.00911 0.00000 1.00000
  F12 F 0.27915 0.00911 0.00000 1.00000
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