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ZrTl4Cl

Alexandria ALEX

Alex-ID: agm005442564 · Space group: F-43m (#216)

Basic Information

Formula
ZrTl4Cl
Alex-ID
agm005442564
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
166.06
ų
Cell a
6.1696
Å
Cell b
6.1696
Å
Cell c
6.1696
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTl4Cl
Zr
1.00 · 16.7%
Tl
4.00 · 66.7%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.6988
eV/atom
Formation energy
0.1727
eV/atom
Corrected total energy
-18.2311
eV
Raw total energy
-18.2311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5558
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Tl ZrCl

Computed at

2023-03-20 14:16:52.468188

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: agm005442564).

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 agm005442564
data_agm005442564
_cell_length_a     6.16958
_cell_length_b     6.16958
_cell_length_c     6.16958
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       166.05521
_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 0.75000 0.75000 0.75000 1.00000
  Tl1 Tl 0.87457 0.37514 0.37514 1.00000
  Tl2 Tl 0.37514 0.37514 0.87457 1.00000
  Tl3 Tl 0.37514 0.87457 0.37514 1.00000
  Tl4 Tl 0.37514 0.37514 0.37514 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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