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Hf2PdSe

Alexandria ALEX

Alex-ID: agm002889540 · Space group: I-42d (#122)

Basic Information

Formula
Hf2PdSe
Alex-ID
agm002889540
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
162.54
ų
Cell a
7.1984
Å
Cell b
7.1984
Å
Cell c
5.9790
Å
α angle
52.99
°
β angle
52.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2PdSe
Hf
4.00 · 50.0%
Se
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4989
eV/atom
Formation energy
-0.4321
eV/atom
Corrected total energy
-60.6376
eV
Raw total energy
-60.6376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.3331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

HfPd HfSe

Computed at

2017-01-26 12:35:46

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: agm002889540).

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 agm002889540
data_agm002889540
_cell_length_a     7.19837
_cell_length_b     7.19837
_cell_length_c     5.97898
_cell_angle_alpha  52.98868
_cell_angle_beta   52.98868
_cell_angle_gamma  90.00000
_cell_volume       162.54191
_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 0.62420 0.12500 0.25000 1.00000
  Hf2 Hf 0.12580 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.37580 0.75000 1.00000
  Hf4 Hf 0.87500 0.87420 0.75000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
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