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Zr3Tl5

Alexandria ALEX

Alex-ID: agm005519620 · Space group: I4/mcm (#140)

Basic Information

Formula
Zr3Tl5
Alex-ID
agm005519620
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
395.59
ų
Cell a
8.6777
Å
Cell b
8.6776
Å
Cell c
8.7122
Å
α angle
97.02
°
β angle
97.02
°
γ angle
139.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Tl5
Tl
10.00 · 62.5%
Zr
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1987
eV/atom
Formation energy
0.1369
eV/atom
Corrected total energy
-72.7612
eV
Raw total energy
-72.7612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
10.4435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_99_spg140

Decomposition

Zr3Tl Tl

Computed at

2023-08-01 00:06:54

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: agm005519620).

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 agm005519620
data_agm005519620
_cell_length_a     8.67767
_cell_length_b     8.67764
_cell_length_c     8.71223
_cell_angle_alpha  97.02008
_cell_angle_beta   97.02028
_cell_angle_gamma  139.81866
_cell_volume       395.58752
_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 0.25008 0.75050 0.50103 1.00000
  Tl2 Tl 0.74893 0.24933 0.49897 1.00000
  Tl3 Tl 0.76303 0.06332 0.83044 1.00000
  Tl4 Tl 0.23624 0.93677 0.16960 1.00000
  Tl5 Tl 0.73754 0.56843 0.30007 1.00000
  Tl6 Tl 0.26161 0.43162 0.69995 1.00000
  Tl7 Tl 0.56288 0.26342 0.83040 1.00000
  Tl8 Tl 0.43634 0.73663 0.16956 1.00000
  Tl9 Tl 0.06796 0.23797 0.30005 1.00000
  Tl10 Tl 0.93114 0.76204 0.69993 1.00000
  Zr1 Zr 0.74859 0.75106 0.00000 1.00000
  Zr2 Zr 0.25066 0.24897 1.00000 1.00000
  Zr3 Zr 0.31343 0.18614 0.50000 1.00000
  Zr4 Zr 0.68569 0.81388 0.50000 1.00000
  Zr5 Zr 0.18446 0.68491 0.87224 1.00000
  Zr6 Zr 0.81474 0.31519 0.12776 1.00000
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