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Hf2TlNi

Alexandria ALEX

Alex-ID: agm002868645 · Space group: I-42d (#122)

Basic Information

Formula
Hf2TlNi
Alex-ID
agm002868645
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
170.97
ų
Cell a
4.1341
Å
Cell b
4.1341
Å
Cell c
10.4220
Å
α angle
78.56
°
β angle
78.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2TlNi
Ni
2.00 · 25.0%
Tl
2.00 · 25.0%
Hf
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8096
eV/atom
Formation energy
0.5503
eV/atom
Corrected total energy
-51.7113
eV
Raw total energy
-51.7113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Hf Tl HfNi

Computed at

2017-01-26 04:29:43

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: agm002868645).

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 agm002868645
data_agm002868645
_cell_length_a     4.13411
_cell_length_b     4.13411
_cell_length_c     10.42202
_cell_angle_alpha  78.56037
_cell_angle_beta   78.56037
_cell_angle_gamma  90.00000
_cell_volume       170.97129
_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
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Hf1 Hf 0.62083 0.12500 0.25000 1.00000
  Hf2 Hf 0.12917 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.37917 0.75000 1.00000
  Hf4 Hf 0.87500 0.87083 0.75000 1.00000
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