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Cs4PdF2

Alexandria ALEX

Alex-ID: agm096500407 · Space group: Cmmm (#65)

Basic Information

Formula
Cs4PdF2
Alex-ID
agm096500407
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
275.91
ų
Cell a
5.7191
Å
Cell b
6.0115
Å
Cell c
8.5684
Å
α angle
110.51
°
β angle
90.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4PdF2
Cs
4.00 · 57.1%
Pd
1.00 · 14.3%
F
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-1.5753
eV/atom
Corrected total energy
-22.4869
eV
Raw total energy
-22.4869
eV

Electronic Structure

Indirect band gap
0.5159
eV
Direct band gap
1.0123
eV
DOS at Fermi level
-0.0535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3741_spg2

Decomposition

Cs2Pd3 Cs CsF

Computed at

2025-04-10 18:01:49

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: agm096500407).

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 agm096500407
data_agm096500407
_cell_length_a     5.71907
_cell_length_b     6.01154
_cell_length_c     8.56843
_cell_angle_alpha  110.50679
_cell_angle_beta   90.38521
_cell_angle_gamma  90.00190
_cell_volume       275.91116
_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 0.36076 0.84031 0.03605 1.00000
  Cs2 Cs 0.35352 0.58869 0.53560 1.00000
  Cs3 Cs 0.85529 0.07454 0.50689 1.00000
  Cs4 Cs 0.85926 0.35448 0.06449 1.00000
  Pd1 Pd 0.35715 0.21397 0.78559 1.00000
  F1 F 0.86324 0.89129 0.13931 1.00000
  F2 F 0.85078 0.53672 0.43208 1.00000
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