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Hf(SbPd4)2

Alexandria ALEX

Alex-ID: agm003519829 · Space group: C2/m (#12)

Basic Information

Formula
Hf(SbPd4)2
Alex-ID
agm003519829
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.63
ų
Cell a
4.0935
Å
Cell b
6.5626
Å
Cell c
7.7660
Å
α angle
110.42
°
β angle
105.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(SbPd4)2
Hf
1.00 · 9.1%
Sb
2.00 · 18.2%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.5645
eV/atom
Corrected total energy
-65.9503
eV
Raw total energy
-65.9503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
3.1119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_310_spg12

Decomposition

Sb3Pd8 Sb8Pd11 HfPd3

Computed at

2022-03-17 03:06:51.517702

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: agm003519829).

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 agm003519829
data_agm003519829
_cell_length_a     4.09354
_cell_length_b     6.56259
_cell_length_c     7.76600
_cell_angle_alpha  110.41501
_cell_angle_beta   105.28113
_cell_angle_gamma  90.00000
_cell_volume       187.63310
_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 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.80064 0.33590 0.60128 1.00000
  Sb2 Sb 0.19936 0.66410 0.39872 1.00000
  Pd1 Pd 0.40998 0.54610 0.81996 1.00000
  Pd2 Pd 0.67445 0.92963 0.34890 1.00000
  Pd3 Pd 0.85507 0.79060 0.71013 1.00000
  Pd4 Pd 0.96372 0.25494 0.92745 1.00000
  Pd5 Pd 0.14493 0.20940 0.28987 1.00000
  Pd6 Pd 0.32555 0.07037 0.65110 1.00000
  Pd7 Pd 0.59002 0.45390 0.18004 1.00000
  Pd8 Pd 0.03628 0.74506 0.07255 1.00000
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