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Hf2Ti5AlRe2

Alexandria ALEX

Alex-ID: agm005131235 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Hf2Ti5AlRe2
Alex-ID
agm005131235
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
364.59
ų
Cell a
3.2488
Å
Cell b
10.5936
Å
Cell c
10.5936
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Ti5AlRe2
Hf
4.00 · 20.0%
Ti
10.00 · 50.0%
Al
2.00 · 10.0%
Re
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2491
eV/atom
Formation energy
-0.0762
eV/atom
Corrected total energy
-177.5706
eV
Raw total energy
-177.5706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.2196
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

HfTiRe Ti3Al

Computed at

2022-07-14 12:49:06.444012

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: agm005131235).

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 agm005131235
data_agm005131235
_cell_length_a     3.24878
_cell_length_b     10.59361
_cell_length_c     10.59361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       364.59359
_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 0.68046 0.18046 1.00000
  Hf2 Hf 0.00000 0.31954 0.81954 1.00000
  Hf3 Hf 0.00000 0.18046 0.31954 1.00000
  Hf4 Hf 0.00000 0.81954 0.68046 1.00000
  Ti1 Ti 0.50000 0.20195 0.05246 1.00000
  Ti2 Ti 0.50000 0.79805 0.94754 1.00000
  Ti3 Ti 0.50000 0.05246 0.79805 1.00000
  Ti4 Ti 0.50000 0.70195 0.44754 1.00000
  Ti5 Ti 0.50000 0.94754 0.20195 1.00000
  Ti6 Ti 0.50000 0.29805 0.55246 1.00000
  Ti7 Ti 0.50000 0.55246 0.70195 1.00000
  Ti8 Ti 0.50000 0.44754 0.29805 1.00000
  Ti9 Ti 0.50000 0.50000 0.00000 1.00000
  Ti10 Ti 0.50000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Re1 Re 0.00000 0.13416 0.63416 1.00000
  Re2 Re 0.00000 0.86584 0.36584 1.00000
  Re3 Re 0.00000 0.63416 0.86584 1.00000
  Re4 Re 0.00000 0.36584 0.13416 1.00000
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