Navigation

HEAS Data Platform · Materials Science Database

InPd2F8

Alexandria ALEX

Alex-ID: agm005997598 · Space group: C2/m (#12)

Basic Information

Formula
InPd2F8
Alex-ID
agm005997598
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.08
ų
Cell a
4.9700
Å
Cell b
6.8846
Å
Cell c
5.8392
Å
α angle
126.13
°
β angle
87.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPd2F8
F
8.00 · 72.7%
Pd
2.00 · 18.2%
In
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-1.9548
eV/atom
Corrected total energy
-46.0227
eV
Raw total energy
-46.0227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1035
eV
DOS at Fermi level
2.8222
Total magnetisation
0.5772
μB

Additional Information

Prototype ID

AB2C8_545_spg12

Decomposition

PdF2 InF3 PdF3

Computed at

2023-10-16 20:06:03.060518

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: agm005997598).

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 agm005997598
data_agm005997598
_cell_length_a     4.97003
_cell_length_b     6.88456
_cell_length_c     5.83917
_cell_angle_alpha  126.13335
_cell_angle_beta   87.25206
_cell_angle_gamma  89.99533
_cell_volume       161.07921
_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
  F1 F 0.25453 0.58810 0.17579 1.00000
  F2 F 0.74547 0.41190 0.82417 1.00000
  F3 F 0.76210 0.90936 0.23477 1.00000
  F4 F 0.26328 0.16524 0.33132 1.00000
  F5 F 0.23740 0.67414 0.76457 1.00000
  F6 F 0.23790 0.09065 0.76522 1.00000
  F7 F 0.73673 0.83475 0.66866 1.00000
  F8 F 0.76260 0.32586 0.23543 1.00000
  Pd1 Pd 0.24711 0.37941 0.75893 1.00000
  Pd2 Pd 0.75289 0.62059 0.24105 1.00000
  In1 In 0.00000 0.00000 0.99999 1.00000
Get direct link