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Hf3ZrTl

Alexandria ALEX

Alex-ID: agm005776931 · Space group: P2_1/m (#11)

Basic Information

Formula
Hf3ZrTl
Alex-ID
agm005776931
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
227.91
ų
Cell a
4.4124
Å
Cell b
7.3598
Å
Cell c
7.0204
Å
α angle
91.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3ZrTl
Hf
6.00 · 60.0%
Zr
2.00 · 20.0%
Tl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
0.0288
eV/atom
Corrected total energy
-81.2618
eV
Raw total energy
-81.2618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5292_spg6

Decomposition

Zr3Tl Hf Tl

Computed at

2023-07-06 07:29:09.135043

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: agm005776931).

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 agm005776931
data_agm005776931
_cell_length_a     4.41236
_cell_length_b     7.35983
_cell_length_c     7.02041
_cell_angle_alpha  91.48169
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.90598
_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 0.25000 0.02539 0.15314 1.00000
  Hf2 Hf 0.75000 0.97461 0.84686 1.00000
  Hf3 Hf 0.75000 0.54809 0.64845 1.00000
  Hf4 Hf 0.25000 0.45191 0.35155 1.00000
  Hf5 Hf 0.25000 0.25591 0.73990 1.00000
  Hf6 Hf 0.75000 0.74409 0.26010 1.00000
  Zr1 Zr 0.25000 0.85103 0.55965 1.00000
  Zr2 Zr 0.75000 0.14897 0.44035 1.00000
  Tl1 Tl 0.75000 0.33904 0.05453 1.00000
  Tl2 Tl 0.25000 0.66096 0.94547 1.00000
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