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Hf2TaTl

Alexandria ALEX

Alex-ID: agm002840211 · Space group: I-42d (#122)

Basic Information

Formula
Hf2TaTl
Alex-ID
agm002840211
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
181.71
ų
Cell a
4.1666
Å
Cell b
4.1666
Å
Cell c
10.8733
Å
α angle
78.95
°
β angle
78.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2TaTl
Tl
2.00 · 25.0%
Hf
4.00 · 50.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7054
eV/atom
Formation energy
0.7054
eV/atom
Corrected total energy
-62.6080
eV
Raw total energy
-62.6080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1118
eV
DOS at Fermi level
5.3097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Hf Ta Tl

Computed at

2017-01-26 15:43:04

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: agm002840211).

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 agm002840211
data_agm002840211
_cell_length_a     4.16662
_cell_length_b     4.16662
_cell_length_c     10.87334
_cell_angle_alpha  78.95394
_cell_angle_beta   78.95394
_cell_angle_gamma  90.00000
_cell_volume       181.70757
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Hf1 Hf 0.61611 0.12500 0.25000 1.00000
  Hf2 Hf 0.13389 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.38389 0.75000 1.00000
  Hf4 Hf 0.87500 0.86611 0.75000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.25000 0.75000 0.50000 1.00000
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