FePd3(ClF3)2
Alexandria ALEXAlex-ID: agm070925396 · Space group: P4_332 (#212)
Basic Information
Formula
FePd3(ClF3)2
Alex-ID
agm070925396
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
929.17
ų
Cell a
9.7581
Å
Cell b
9.7581
Å
Cell c
9.7581
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
FePd3(ClF3)2
Fe
4.00 · 8.3%
Pd
12.00 · 25.0%
Cl
8.00 · 16.7%
F
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0891
eV/atom
Formation energy
-1.5961
eV/atom
Corrected total energy
-216.9015
eV
Raw total energy
-205.9695
eV
Electronic Structure
Indirect band gap
0.0289
eV
Direct band gap
0.0289
eV
DOS at Fermi level
15.3693
Total magnetisation
24.0547
μB
Additional Information
Prototype ID
AB2C3D6_643_spg212
Decomposition
PdF2 PdCl2 FeF3 Pd
Computed at
2024-08-06 17:26:03.129199
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: agm070925396).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm070925396
data_agm070925396
_cell_length_a 9.75810
_cell_length_b 9.75810
_cell_length_c 9.75810
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 929.17060
_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
Fe1 Fe 0.12500 0.12500 0.12500 1.00000
Fe2 Fe 0.37500 0.87500 0.62500 1.00000
Fe3 Fe 0.87500 0.62500 0.37500 1.00000
Fe4 Fe 0.62500 0.37500 0.87500 1.00000
Pd1 Pd 0.62500 0.14666 0.10334 1.00000
Pd2 Pd 0.87500 0.85334 0.60334 1.00000
Pd3 Pd 0.37500 0.64666 0.39666 1.00000
Pd4 Pd 0.12500 0.35334 0.89666 1.00000
Pd5 Pd 0.10334 0.62500 0.14666 1.00000
Pd6 Pd 0.60334 0.87500 0.85334 1.00000
Pd7 Pd 0.39666 0.37500 0.64666 1.00000
Pd8 Pd 0.89666 0.12500 0.35334 1.00000
Pd9 Pd 0.14666 0.10334 0.62500 1.00000
Pd10 Pd 0.85334 0.60334 0.87500 1.00000
Pd11 Pd 0.64666 0.39666 0.37500 1.00000
Pd12 Pd 0.35334 0.89666 0.12500 1.00000
Cl1 Cl 0.83928 0.83928 0.83928 1.00000
Cl2 Cl 0.66072 0.16072 0.33928 1.00000
Cl3 Cl 0.16072 0.33928 0.66072 1.00000
Cl4 Cl 0.33928 0.66072 0.16072 1.00000
Cl5 Cl 0.08928 0.58928 0.91072 1.00000
Cl6 Cl 0.41072 0.41072 0.41072 1.00000
Cl7 Cl 0.58928 0.91072 0.08928 1.00000
Cl8 Cl 0.91072 0.08928 0.58928 1.00000
F1 F 0.42307 0.37696 0.86219 1.00000
F2 F 0.07693 0.62304 0.36219 1.00000
F3 F 0.57693 0.87696 0.63781 1.00000
F4 F 0.92307 0.12304 0.13781 1.00000
F5 F 0.86219 0.42307 0.37696 1.00000
F6 F 0.36219 0.07693 0.62304 1.00000
F7 F 0.63781 0.57693 0.87696 1.00000
F8 F 0.13781 0.92307 0.12304 1.00000
F9 F 0.37696 0.86219 0.42307 1.00000
F10 F 0.62304 0.36219 0.07693 1.00000
F11 F 0.87696 0.63781 0.57693 1.00000
F12 F 0.12304 0.13781 0.92307 1.00000
F13 F 0.62696 0.17307 0.88781 1.00000
F14 F 0.87304 0.82693 0.38781 1.00000
F15 F 0.12696 0.32693 0.11219 1.00000
F16 F 0.37304 0.67307 0.61219 1.00000
F17 F 0.67307 0.61219 0.37304 1.00000
F18 F 0.32693 0.11219 0.12696 1.00000
F19 F 0.82693 0.38781 0.87304 1.00000
F20 F 0.17307 0.88781 0.62696 1.00000
F21 F 0.11219 0.12696 0.32693 1.00000
F22 F 0.61219 0.37304 0.67307 1.00000
F23 F 0.88781 0.62696 0.17307 1.00000
F24 F 0.38781 0.87304 0.82693 1.00000
