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HoPd2F8

Alexandria ALEX

Alex-ID: agm005961529 · Space group: C2/m (#12)

Basic Information

Formula
HoPd2F8
Alex-ID
agm005961529
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.12
ų
Cell a
4.9894
Å
Cell b
7.0896
Å
Cell c
5.9675
Å
α angle
126.46
°
β angle
85.97
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPd2F8
Ho
1.00 · 9.1%
Pd
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-2.5493
eV/atom
Corrected total energy
-54.3712
eV
Raw total energy
-54.3712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1525
eV
DOS at Fermi level
2.7378
Total magnetisation
0.5285
μB

Additional Information

Prototype ID

AB2C8_1267_spg2

Decomposition

PdF2 PdF3 HoF3

Computed at

2023-10-16 21:59:37.611515

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: agm005961529).

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 agm005961529
data_agm005961529
_cell_length_a     4.98938
_cell_length_b     7.08960
_cell_length_c     5.96747
_cell_angle_alpha  126.45983
_cell_angle_beta   85.96911
_cell_angle_gamma  89.98881
_cell_volume       169.11875
_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
  Ho1 Ho 0.00000 0.00000 0.99999 1.00000
  Pd1 Pd 0.25367 0.38184 0.76390 1.00000
  Pd2 Pd 0.74633 0.61816 0.23608 1.00000
  F1 F 0.25516 0.58743 0.17488 1.00000
  F2 F 0.74484 0.41256 0.82511 1.00000
  F3 F 0.75663 0.89553 0.22591 1.00000
  F4 F 0.25128 0.17289 0.34631 1.00000
  F5 F 0.24316 0.66929 0.77386 1.00000
  F6 F 0.24337 0.10447 0.77407 1.00000
  F7 F 0.74872 0.82711 0.65367 1.00000
  F8 F 0.75684 0.33071 0.22612 1.00000
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