Navigation

HEAS Data Platform · Materials Science Database

Hf4Al3Tc

Alexandria ALEX

Alex-ID: agm006004802 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Hf4Al3Tc
Alex-ID
agm006004802
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
149.01
ų
Cell a
3.2753
Å
Cell b
3.2753
Å
Cell c
13.8902
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Al3Tc
Hf
4.00 · 50.0%
Al
3.00 · 37.5%
Tc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-0.3542
eV/atom
Corrected total energy
-64.2498
eV
Raw total energy
-64.2498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2432
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Hf2AlTc HfAl

Computed at

2023-09-14 00:58:02.399395

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: agm006004802).

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 agm006004802
data_agm006004802
_cell_length_a     3.27532
_cell_length_b     3.27532
_cell_length_c     13.89018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.00998
_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 0.00000 0.00000 0.88892 1.00000
  Hf2 Hf 0.00000 0.00000 0.11108 1.00000
  Hf3 Hf 0.00000 0.00000 0.36570 1.00000
  Hf4 Hf 0.00000 0.00000 0.63430 1.00000
  Al1 Al 0.50000 0.50000 0.23833 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.50000 0.50000 0.76167 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
Get direct link