Navigation

HEAS Data Platform · Materials Science Database

Hf3Al3TcPt2

Alexandria ALEX

Alex-ID: agm033406061 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Hf3Al3TcPt2
Alex-ID
agm033406061
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
157.07
ų
Cell a
7.3296
Å
Cell b
7.3296
Å
Cell c
3.3760
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Al3TcPt2
Hf
3.00 · 33.3%
Al
3.00 · 33.3%
Tc
1.00 · 11.1%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.8250
eV/atom
Corrected total energy
-71.0640
eV
Raw total energy
-71.0640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0923
eV
DOS at Fermi level
7.2044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Hf3AlTc2 HfAlPt Al2Tc

Computed at

2024-12-10 11:17:32

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: agm033406061).

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 agm033406061
data_agm033406061
_cell_length_a     7.32958
_cell_length_b     7.32958
_cell_length_c     3.37597
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       157.06749
_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 0.61443 0.61443 0.50000 1.00000
  Hf2 Hf 0.38557 0.00000 0.50000 1.00000
  Hf3 Hf 0.00000 0.38557 0.50000 1.00000
  Al1 Al 0.00000 0.72557 0.00000 1.00000
  Al2 Al 0.72557 0.00000 0.00000 1.00000
  Al3 Al 0.27443 0.27443 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33333 0.66667 0.00000 1.00000
  Pt2 Pt 0.66667 0.33333 0.00000 1.00000
Get direct link