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HfTiPd

Alexandria ALEX

Alex-ID: agm003598522 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
HfTiPd
Alex-ID
agm003598522
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
110.69
ų
Cell a
3.0905
Å
Cell b
3.0905
Å
Cell c
13.5245
Å
α angle
83.37
°
β angle
83.37
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTiPd
Hf
2.00 · 33.3%
Ti
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2728
eV/atom
Formation energy
-0.2146
eV/atom
Corrected total energy
-47.3702
eV
Raw total energy
-47.3702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
4.9886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1422_spg166

Decomposition

Ti2Pd Hf2Pd

Computed at

2022-03-10 06:18:53.437354

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: agm003598522).

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 agm003598522
data_agm003598522
_cell_length_a     3.09054
_cell_length_b     3.09054
_cell_length_c     13.52452
_cell_angle_alpha  83.36684
_cell_angle_beta   83.36684
_cell_angle_gamma  59.83593
_cell_volume       110.69001
_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 0.24678 0.24678 0.75892 1.00000
  Hf2 Hf 0.75322 0.75322 0.24108 1.00000
  Ti1 Ti 0.36315 0.36315 0.41510 1.00000
  Ti2 Ti 0.63685 0.63685 0.58490 1.00000
  Pd1 Pd 0.86181 0.86181 0.91562 1.00000
  Pd2 Pd 0.13819 0.13819 0.08438 1.00000
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