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HfTi5Tl2

Alexandria ALEX

Alex-ID: agm003480225 · Space group: Immm (#71)

Basic Information

Formula
HfTi5Tl2
Alex-ID
agm003480225
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
158.28
ų
Cell a
3.0671
Å
Cell b
7.4267
Å
Cell c
7.4267
Å
α angle
75.79
°
β angle
78.08
°
γ angle
78.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi5Tl2
Hf
1.00 · 12.5%
Ti
5.00 · 62.5%
Tl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1532
eV/atom
Formation energy
0.1406
eV/atom
Corrected total energy
-53.0361
eV
Raw total energy
-53.0361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
12.0820
Total magnetisation
2.5798
μB

Additional Information

Prototype ID

AB2C5_188_spg71

Decomposition

Ti3Tl Hf Tl

Computed at

2022-02-23 05:42:31.456998

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: agm003480225).

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 agm003480225
data_agm003480225
_cell_length_a     3.06710
_cell_length_b     7.42671
_cell_length_c     7.42671
_cell_angle_alpha  75.79190
_cell_angle_beta   78.08319
_cell_angle_gamma  78.08319
_cell_volume       158.28022
_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 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.61695 0.61195 0.15414 1.00000
  Ti3 Ti 0.38305 0.38805 0.84586 1.00000
  Ti4 Ti 0.38305 0.84586 0.38805 1.00000
  Ti5 Ti 0.61695 0.15414 0.61195 1.00000
  Tl1 Tl 0.74431 0.75569 0.75569 1.00000
  Tl2 Tl 0.25569 0.24431 0.24431 1.00000
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