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Hf2TiPd9

Alexandria ALEX

Alex-ID: agm044602343 · Space group: R3m (#160)

Basic Information

Formula
Hf2TiPd9
Alex-ID
agm044602343
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
190.10
ų
Cell a
7.6417
Å
Cell b
7.6417
Å
Cell c
7.6417
Å
α angle
43.26
°
β angle
43.26
°
γ angle
43.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2TiPd9
Hf
2.00 · 16.7%
Ti
1.00 · 8.3%
Pd
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.7808
eV/atom
Corrected total energy
-83.9071
eV
Raw total energy
-83.9071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_356_spg160

Decomposition

HfPd3 TiPd3

Computed at

2025-02-06 18:10:47

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: agm044602343).

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 agm044602343
data_agm044602343
_cell_length_a     7.64167
_cell_length_b     7.64167
_cell_length_c     7.64167
_cell_angle_alpha  43.26471
_cell_angle_beta   43.26471
_cell_angle_gamma  43.26471
_cell_volume       190.09517
_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 0.22059 0.22059 0.22059 1.00000
  Hf2 Hf 0.00047 0.00047 0.00047 1.00000
  Ti1 Ti 0.78209 0.78209 0.78209 1.00000
  Pd1 Pd 0.99852 0.50222 0.50222 1.00000
  Pd2 Pd 0.50222 0.50222 0.99852 1.00000
  Pd3 Pd 0.50222 0.99852 0.50222 1.00000
  Pd4 Pd 0.72115 0.22306 0.72115 1.00000
  Pd5 Pd 0.22306 0.72115 0.72115 1.00000
  Pd6 Pd 0.72115 0.72115 0.22306 1.00000
  Pd7 Pd 0.27942 0.77428 0.27942 1.00000
  Pd8 Pd 0.77428 0.27942 0.27942 1.00000
  Pd9 Pd 0.27942 0.27942 0.77428 1.00000
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