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Hf2TiRe3

Alexandria ALEX

Alex-ID: agm034951142 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Hf2TiRe3
Alex-ID
agm034951142
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
104.91
ų
Cell a
5.3127
Å
Cell b
5.3127
Å
Cell c
5.3127
Å
α angle
59.54
°
β angle
59.54
°
γ angle
59.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2TiRe3
Hf
2.00 · 33.3%
Ti
1.00 · 16.7%
Re
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4508
eV/atom
Corrected total energy
-67.8509
eV
Raw total energy
-67.8509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2032_spg146

Decomposition

Hf2TiRe3

Computed at

2024-10-09 15:09:46.710741

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: agm034951142).

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 agm034951142
data_agm034951142
_cell_length_a     5.31272
_cell_length_b     5.31272
_cell_length_c     5.31272
_cell_angle_alpha  59.53674
_cell_angle_beta   59.53674
_cell_angle_gamma  59.53674
_cell_volume       104.91456
_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 0.62251 0.62251 0.62251 1.00000
  Hf2 Hf 0.37749 0.37749 0.37749 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Re2 Re 0.00000 0.50000 0.00000 1.00000
  Re3 Re 0.50000 0.00000 0.00000 1.00000
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