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Hf8ScPd4

Alexandria ALEX

Alex-ID: agm098158201 · Space group: Pm (#6)

Basic Information

Formula
Hf8ScPd4
Alex-ID
agm098158201
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
266.21
ų
Cell a
3.2932
Å
Cell b
9.3580
Å
Cell c
9.5481
Å
α angle
115.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf8ScPd4
Hf
8.00 · 61.5%
Sc
1.00 · 7.7%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.3900
eV/atom
Corrected total energy
-111.8000
eV
Raw total energy
-111.8000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

Hf2ScPd2 Hf2Pd Hf

Computed at

2025-06-18 15:18:09

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: agm098158201).

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 agm098158201
data_agm098158201
_cell_length_a     3.29319
_cell_length_b     9.35801
_cell_length_c     9.54807
_cell_angle_alpha  115.21620
_cell_angle_beta   90.00254
_cell_angle_gamma  90.00025
_cell_volume       266.21006
_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 0.26923 0.30759 0.30689 1.00000
  Hf2 Hf 0.76929 0.03197 0.72860 1.00000
  Hf3 Hf 0.76922 0.59008 0.27125 1.00000
  Hf4 Hf 0.76921 0.57913 0.88691 1.00000
  Hf5 Hf 0.26921 0.35299 0.97789 1.00000
  Hf6 Hf 0.26929 0.25999 0.63662 1.00000
  Hf7 Hf 0.76923 0.02755 0.34687 1.00000
  Hf8 Hf 0.26929 0.69673 0.63453 1.00000
  Sc1 Sc 0.26924 0.92113 0.98147 1.00000
  Pd1 Pd 0.76918 0.17203 0.06977 1.00000
  Pd2 Pd 0.26919 0.87005 0.46845 1.00000
  Pd3 Pd 0.26916 0.74537 0.14462 1.00000
  Pd4 Pd 0.76925 0.44538 0.54611 1.00000
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