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IrPdF5

Alexandria ALEX

Alex-ID: agm005758920 · Space group: C2/c (#15)

Basic Information

Formula
IrPdF5
Alex-ID
agm005758920
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
210.66
ų
Cell a
5.5592
Å
Cell b
5.5592
Å
Cell c
7.6830
Å
α angle
71.78
°
β angle
71.78
°
γ angle
74.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrPdF5
Ir
2.00 · 14.3%
Pd
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1097
eV/atom
Formation energy
-1.4951
eV/atom
Corrected total energy
-63.2449
eV
Raw total energy
-63.2449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0424
eV
DOS at Fermi level
8.3028
Total magnetisation
4.1189
μB

Additional Information

Prototype ID

ABC5_294_spg9

Decomposition

IrPdF6 Ir Pd

Computed at

2023-07-14 04:23:32.076595

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: agm005758920).

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 agm005758920
data_agm005758920
_cell_length_a     5.55924
_cell_length_b     5.55923
_cell_length_c     7.68297
_cell_angle_alpha  71.78300
_cell_angle_beta   71.78301
_cell_angle_gamma  74.81554
_cell_volume       210.66035
_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
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50726 0.49274 0.75000 1.00000
  Pd2 Pd 0.49274 0.50726 0.25000 1.00000
  F1 F 0.30094 0.17236 0.86223 1.00000
  F2 F 0.32709 0.74010 0.50918 1.00000
  F3 F 0.17236 0.30094 0.36223 1.00000
  F4 F 0.91204 0.08796 0.75000 1.00000
  F5 F 0.25990 0.67291 0.99082 1.00000
  F6 F 0.74010 0.32709 0.00918 1.00000
  F7 F 0.08796 0.91204 0.25000 1.00000
  F8 F 0.82764 0.69906 0.63777 1.00000
  F9 F 0.67291 0.25990 0.49082 1.00000
  F10 F 0.69906 0.82764 0.13777 1.00000
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