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Cs2In3PdF12

Alexandria ALEX

Alex-ID: agm004498103 · Space group: R-3m (#166)

Basic Information

Formula
Cs2In3PdF12
Alex-ID
agm004498103
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
354.22
ų
Cell a
7.7949
Å
Cell b
7.7949
Å
Cell c
7.7949
Å
α angle
62.59
°
β angle
62.59
°
γ angle
62.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2In3PdF12
Cs
2.00 · 11.1%
In
3.00 · 16.7%
Pd
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-2.6589
eV/atom
Corrected total energy
-80.1207
eV
Raw total energy
-80.1207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8072
Total magnetisation
1.0009
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

CsIn3F10 CsInF4 Cs2PdF6 Pd

Computed at

2022-06-20 01:53:16.345591

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: agm004498103).

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 agm004498103
data_agm004498103
_cell_length_a     7.79493
_cell_length_b     7.79493
_cell_length_c     7.79493
_cell_angle_alpha  62.59030
_cell_angle_beta   62.59030
_cell_angle_gamma  62.59030
_cell_volume       354.22433
_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 0.62541 0.62541 0.62541 1.00000
  Cs2 Cs 0.37459 0.37459 0.37459 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  F1 F 0.30453 0.30453 0.91303 1.00000
  F2 F 0.89834 0.89834 0.37469 1.00000
  F3 F 0.37469 0.89834 0.89834 1.00000
  F4 F 0.91303 0.30453 0.30453 1.00000
  F5 F 0.89834 0.37469 0.89834 1.00000
  F6 F 0.30453 0.91303 0.30453 1.00000
  F7 F 0.69547 0.69547 0.08697 1.00000
  F8 F 0.10166 0.10166 0.62531 1.00000
  F9 F 0.62531 0.10166 0.10166 1.00000
  F10 F 0.08697 0.69547 0.69547 1.00000
  F11 F 0.10166 0.62531 0.10166 1.00000
  F12 F 0.69547 0.08697 0.69547 1.00000
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