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Hf2Ti3Re

Alexandria ALEX

Alex-ID: agm032156284 · Space group: R-3m (#166)

Basic Information

Formula
Hf2Ti3Re
Alex-ID
agm032156284
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
109.45
ų
Cell a
5.1943
Å
Cell b
5.1943
Å
Cell c
5.1943
Å
α angle
64.77
°
β angle
64.77
°
γ angle
64.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Ti3Re
Hf
2.00 · 33.3%
Ti
3.00 · 50.0%
Re
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.1241
eV/atom
Corrected total energy
-56.7846
eV
Raw total energy
-56.7846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5021
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

HfTi2 HfTiRe

Computed at

2025-04-13 17:52:45

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: agm032156284).

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 agm032156284
data_agm032156284
_cell_length_a     5.19435
_cell_length_b     5.19435
_cell_length_c     5.19435
_cell_angle_alpha  64.77429
_cell_angle_beta   64.77429
_cell_angle_gamma  64.77429
_cell_volume       109.45330
_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 0.37480 0.37480 0.37480 1.00000
  Hf2 Hf 0.62520 0.62520 0.62520 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Ti3 Ti 0.00000 0.50000 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
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