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Hf(Ti3Tl)2

Alexandria ALEX

Alex-ID: agm005692907 · Space group: Immm (#71)

Basic Information

Formula
Hf(Ti3Tl)2
Alex-ID
agm005692907
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
175.78
ų
Cell a
4.9207
Å
Cell b
5.5889
Å
Cell c
7.3961
Å
α angle
112.20
°
β angle
109.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Ti3Tl)2
Hf
1.00 · 11.1%
Ti
6.00 · 66.7%
Tl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2001
eV/atom
Formation energy
0.1866
eV/atom
Corrected total energy
-60.3761
eV
Raw total energy
-60.3760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
12.8503
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C6_715_spg71

Decomposition

Ti3Tl Hf

Computed at

2023-07-09 19:27:03.466006

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: agm005692907).

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 agm005692907
data_agm005692907
_cell_length_a     4.92065
_cell_length_b     5.58885
_cell_length_c     7.39611
_cell_angle_alpha  112.19893
_cell_angle_beta   109.40685
_cell_angle_gamma  90.00000
_cell_volume       175.77748
_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 0.00000 1.00000
  Ti1 Ti 0.61045 0.87753 0.22013 1.00000
  Ti2 Ti 0.78769 0.78778 0.57556 1.00000
  Ti3 Ti 0.61045 0.34260 0.22013 1.00000
  Ti4 Ti 0.38955 0.12247 0.77987 1.00000
  Ti5 Ti 0.21231 0.21222 0.42444 1.00000
  Ti6 Ti 0.38955 0.65740 0.77987 1.00000
  Tl1 Tl 0.15085 0.65053 0.30107 1.00000
  Tl2 Tl 0.84915 0.34947 0.69893 1.00000
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