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Hf5(TePd)2

Alexandria ALEX

Alex-ID: agm009508917 · Space group: Cmce (#64)

Basic Information

Formula
Hf5(TePd)2
Alex-ID
agm009508917
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
389.43
ų
Cell a
8.0296
Å
Cell b
8.0296
Å
Cell c
7.3277
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5(TePd)2
Hf
10.00 · 55.6%
Te
4.00 · 22.2%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0973
eV/atom
Formation energy
-0.5436
eV/atom
Corrected total energy
-142.6566
eV
Raw total energy
-142.6566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
13.5307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Hf3Te2 HfPd

Computed at

2024-03-31 14:24:51

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: agm009508917).

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 agm009508917
data_agm009508917
_cell_length_a     8.02962
_cell_length_b     8.02962
_cell_length_c     7.32772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.48628
_cell_volume       389.42555
_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 0.50000 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Hf3 Hf 0.28626 0.04291 0.16520 1.00000
  Hf4 Hf 0.95709 0.71374 0.83480 1.00000
  Hf5 Hf 0.45709 0.21374 0.66520 1.00000
  Hf6 Hf 0.78626 0.54291 0.33480 1.00000
  Hf7 Hf 0.71374 0.95709 0.83480 1.00000
  Hf8 Hf 0.04291 0.28626 0.16520 1.00000
  Hf9 Hf 0.54291 0.78626 0.33480 1.00000
  Hf10 Hf 0.21374 0.45709 0.66520 1.00000
  Te1 Te 0.70734 0.29266 0.00000 1.00000
  Te2 Te 0.20734 0.79266 0.50000 1.00000
  Te3 Te 0.29266 0.70734 0.00000 1.00000
  Te4 Te 0.79266 0.20734 0.50000 1.00000
  Pd1 Pd 0.37403 0.37403 0.36491 1.00000
  Pd2 Pd 0.62597 0.62597 0.63509 1.00000
  Pd3 Pd 0.12597 0.12597 0.86491 1.00000
  Pd4 Pd 0.87403 0.87403 0.13509 1.00000
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