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Hf2Zr3Tl2

Alexandria ALEX

Alex-ID: agm009806325 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Zr3Tl2
Alex-ID
agm009806325
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.65
ų
Cell a
5.5385
Å
Cell b
5.5385
Å
Cell c
9.5442
Å
α angle
85.36
°
β angle
85.36
°
γ angle
33.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Zr3Tl2
Hf
2.00 · 28.6%
Zr
3.00 · 42.9%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
0.0582
eV/atom
Corrected total energy
-49.8762
eV
Raw total energy
-49.8762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
7.7632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_533_spg12

Decomposition

Zr3Tl Hf Tl

Computed at

2024-03-19 17:28:54

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: agm009806325).

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 agm009806325
data_agm009806325
_cell_length_a     5.53845
_cell_length_b     5.53845
_cell_length_c     9.54420
_cell_angle_alpha  85.36172
_cell_angle_beta   85.36172
_cell_angle_gamma  33.88750
_cell_volume       162.64990
_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 0.42095 0.42095 0.28316 1.00000
  Hf2 Hf 0.57905 0.57905 0.71684 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.86421 0.86421 0.56548 1.00000
  Zr3 Zr 0.13579 0.13579 0.43452 1.00000
  Tl1 Tl 0.70701 0.70701 0.14928 1.00000
  Tl2 Tl 0.29299 0.29299 0.85072 1.00000
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