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Hf4Zr2Tl2H

Alexandria ALEX

Alex-ID: agm006449862 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Hf4Zr2Tl2H
Alex-ID
agm006449862
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
178.02
ų
Cell a
6.3193
Å
Cell b
6.3193
Å
Cell c
6.3193
Å
α angle
120.15
°
β angle
120.15
°
γ angle
89.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Zr2Tl2H
Hf
4.00 · 44.4%
Zr
2.00 · 22.2%
Tl
2.00 · 22.2%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.1179
eV/atom
Corrected total energy
-65.9433
eV
Raw total energy
-65.9433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

HfH Zr3Tl Hf Tl

Computed at

2024-03-02 15:33:27.384360

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: agm006449862).

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 agm006449862
data_agm006449862
_cell_length_a     6.31928
_cell_length_b     6.31928
_cell_length_c     6.31928
_cell_angle_alpha  120.15294
_cell_angle_beta   120.15294
_cell_angle_gamma  89.73530
_cell_volume       178.02338
_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 0.25092 0.25092 0.50183 1.00000
  Hf2 Hf 0.74908 0.25092 0.00000 1.00000
  Hf3 Hf 0.74908 0.74908 0.49817 1.00000
  Hf4 Hf 0.25092 0.74908 0.00000 1.00000
  Zr1 Zr 0.74890 0.74890 0.00000 1.00000
  Zr2 Zr 0.25110 0.25110 0.00000 1.00000
  Tl1 Tl 0.25000 0.75000 0.50000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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