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HfPd2F8

Alexandria ALEX

Alex-ID: agm005997612 · Space group: C2/m (#12)

Basic Information

Formula
HfPd2F8
Alex-ID
agm005997612
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.02
ų
Cell a
4.5027
Å
Cell b
7.3034
Å
Cell c
6.1383
Å
α angle
126.50
°
β angle
87.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfPd2F8
Hf
1.00 · 9.1%
Pd
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-2.5942
eV/atom
Corrected total energy
-60.2392
eV
Raw total energy
-60.2392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
2.4133
Total magnetisation
3.1990
μB

Additional Information

Prototype ID

AB2C8_1485_spg12

Decomposition

PdF2 HfF4

Computed at

2023-10-16 17:16:27.832214

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: agm005997612).

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 agm005997612
data_agm005997612
_cell_length_a     4.50269
_cell_length_b     7.30341
_cell_length_c     6.13833
_cell_angle_alpha  126.50323
_cell_angle_beta   87.51161
_cell_angle_gamma  89.99925
_cell_volume       162.02205
_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
  Hf1 Hf 0.00000 0.00000 0.99999 1.00000
  Pd1 Pd 0.25394 0.37997 0.75983 1.00000
  Pd2 Pd 0.74606 0.62003 0.24015 1.00000
  F1 F 0.24987 0.60057 0.20092 1.00000
  F2 F 0.75013 0.39943 0.79904 1.00000
  F3 F 0.76218 0.89844 0.19377 1.00000
  F4 F 0.25572 0.16029 0.32103 1.00000
  F5 F 0.23780 0.70460 0.80571 1.00000
  F6 F 0.23781 0.10157 0.80622 1.00000
  F7 F 0.74429 0.83970 0.67895 1.00000
  F8 F 0.76220 0.29540 0.19429 1.00000
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