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Hf2TiAu

Alexandria ALEX

Alex-ID: agm002898697 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Hf2TiAu
Alex-ID
agm002898697
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
167.24
ų
Cell a
4.0936
Å
Cell b
4.0936
Å
Cell c
10.3914
Å
α angle
78.64
°
β angle
78.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2TiAu
Hf
4.00 · 50.0%
Au
2.00 · 25.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6080
eV/atom
Formation energy
0.2715
eV/atom
Corrected total energy
-59.9863
eV
Raw total energy
-59.9863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
11.2358
Total magnetisation
1.9750
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ti3Au Hf2Au Hf

Computed at

2017-01-26 16:39:34

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: agm002898697).

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 agm002898697
data_agm002898697
_cell_length_a     4.09363
_cell_length_b     4.09363
_cell_length_c     10.39139
_cell_angle_alpha  78.64004
_cell_angle_beta   78.64004
_cell_angle_gamma  90.00000
_cell_volume       167.24433
_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 0.62472 0.12500 0.25000 1.00000
  Hf2 Hf 0.12528 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.37528 0.75000 1.00000
  Hf4 Hf 0.87500 0.87472 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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