Navigation

HEAS Data Platform · Materials Science Database

Zr6TlHg5

Alexandria ALEX

Alex-ID: agm061674686 · Space group: Immm (#71)

Basic Information

Formula
Zr6TlHg5
Alex-ID
agm061674686
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
261.43
ų
Cell a
8.3459
Å
Cell b
8.3459
Å
Cell c
8.3459
Å
α angle
148.89
°
β angle
118.01
°
γ angle
70.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6TlHg5
Zr
6.00 · 50.0%
Tl
1.00 · 8.3%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.1351
eV/atom
Corrected total energy
-57.0812
eV
Raw total energy
-57.0812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0181
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_46_spg71

Decomposition

Zr6TlHg5

Computed at

2025-01-01 12:43:36

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: agm061674686).

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 agm061674686
data_agm061674686
_cell_length_a     8.34586
_cell_length_b     8.34586
_cell_length_c     8.34586
_cell_angle_alpha  148.89112
_cell_angle_beta   118.00939
_cell_angle_gamma  70.98575
_cell_volume       261.43356
_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
  Zr1 Zr 0.41836 0.16721 0.25115 1.00000
  Zr2 Zr 0.91606 0.16721 0.74885 1.00000
  Zr3 Zr 0.25251 0.50000 0.75251 1.00000
  Zr4 Zr 0.74749 0.50000 0.24749 1.00000
  Zr5 Zr 0.08394 0.83279 0.25115 1.00000
  Zr6 Zr 0.58164 0.83279 0.74885 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.83174 0.33174 0.50000 1.00000
  Hg2 Hg 0.66709 0.66709 0.00000 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
  Hg4 Hg 0.33291 0.33291 0.00000 1.00000
  Hg5 Hg 0.16826 0.66826 0.50000 1.00000
Get direct link