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HfTlZnCl2

Alexandria ALEX

Alex-ID: agm001439986 · Space group: P4/mmm (#123)

Basic Information

Formula
HfTlZnCl2
Alex-ID
agm001439986
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
165.75
ų
Cell a
5.6754
Å
Cell b
5.1459
Å
Cell c
5.6754
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTlZnCl2
Tl
1.00 · 20.0%
Hf
1.00 · 20.0%
Zn
1.00 · 20.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
1.6035
eV/atom
Formation energy
0.3625
eV/atom
Corrected total energy
-14.2932
eV
Raw total energy
-14.2932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
4.4940
Total magnetisation
1.3316
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

HfCl Hf(TlCl3)2 HfZn2 Tl

Computed at

2016-08-18 13:53:04

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: agm001439986).

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 agm001439986
data_agm001439986
_cell_length_a     5.67543
_cell_length_b     5.14586
_cell_length_c     5.67543
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.75069
_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
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
  Cl2 Cl 0.50000 0.00000 0.00000 1.00000
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