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HfTl

Alexandria ALEX

Alex-ID: agm004466710 · Space group: F-43m (#216)

Basic Information

Formula
HfTl
Alex-ID
agm004466710
Elements
2
Sites
8
Space group
F-43m (#216)
Crystal system
cubic
Volume
276.55
ų
Cell a
6.5152
Å
Cell b
6.5152
Å
Cell c
6.5152
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTl
Hf
4.00 · 50.0%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
1.3576
eV/atom
Formation energy
1.3576
eV/atom
Corrected total energy
-38.4184
eV
Raw total energy
-38.4184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4617
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_512_spg216

Decomposition

Tl Hf

Computed at

2022-05-30 06:22:37.476617

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: agm004466710).

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 agm004466710
data_agm004466710
_cell_length_a     6.51517
_cell_length_b     6.51517
_cell_length_c     6.51517
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.55229
_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 0.25000 0.25000 0.25000 1.00000
  Hf2 Hf 0.25000 0.75000 0.75000 1.00000
  Hf3 Hf 0.75000 0.25000 0.75000 1.00000
  Hf4 Hf 0.75000 0.75000 0.25000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Tl3 Tl 0.50000 0.00000 0.50000 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
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