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HfTi4Re

Alexandria ALEX

Alex-ID: agm005773783 · Space group: C2/m (#12)

Basic Information

Formula
HfTi4Re
Alex-ID
agm005773783
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.64
ų
Cell a
4.5271
Å
Cell b
5.4303
Å
Cell c
5.5152
Å
α angle
61.74
°
β angle
65.77
°
γ angle
65.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi4Re
Hf
1.00 · 16.7%
Ti
4.00 · 66.7%
Re
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.1640
eV/atom
Corrected total energy
-54.9652
eV
Raw total energy
-54.9652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1206_spg12

Decomposition

HfTiRe Ti

Computed at

2023-07-31 13:40:58.587121

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: agm005773783).

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 agm005773783
data_agm005773783
_cell_length_a     4.52711
_cell_length_b     5.43029
_cell_length_c     5.51522
_cell_angle_alpha  61.73629
_cell_angle_beta   65.76880
_cell_angle_gamma  65.36483
_cell_volume       104.63586
_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 0.50000 0.50000 1.00000
  Ti1 Ti 0.64939 0.00665 0.69458 1.00000
  Ti2 Ti 0.35061 0.99335 0.30542 1.00000
  Ti3 Ti 0.70507 0.44875 0.14110 1.00000
  Ti4 Ti 0.29493 0.55125 0.85890 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
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