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Hf2TePd

Alexandria ALEX

Alex-ID: agm002878643 · Space group: I-42d (#122)

Basic Information

Formula
Hf2TePd
Alex-ID
agm002878643
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
174.51
ų
Cell a
7.5790
Å
Cell b
7.5790
Å
Cell c
6.1604
Å
α angle
52.04
°
β angle
52.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2TePd
Te
2.00 · 25.0%
Hf
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4375
eV/atom
Formation energy
-0.2568
eV/atom
Corrected total energy
-58.5369
eV
Raw total energy
-58.5369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
6.8991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Hf3Te4 Hf3Te2 HfPd

Computed at

2023-03-26 14:55:23.669479

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: agm002878643).

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 agm002878643
data_agm002878643
_cell_length_a     7.57900
_cell_length_b     7.57900
_cell_length_c     6.16041
_cell_angle_alpha  52.03809
_cell_angle_beta   52.03809
_cell_angle_gamma  90.00000
_cell_volume       174.51209
_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
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Hf1 Hf 0.60265 0.12500 0.25000 1.00000
  Hf2 Hf 0.14735 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.39735 0.75000 1.00000
  Hf4 Hf 0.87500 0.85265 0.75000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
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