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ZrTl2

Alexandria ALEX

Alex-ID: agm005449749 · Space group: C2/m (#12)

Basic Information

Formula
ZrTl2
Alex-ID
agm005449749
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.35
ų
Cell a
6.2426
Å
Cell b
6.2426
Å
Cell c
7.7075
Å
α angle
74.91
°
β angle
74.91
°
γ angle
31.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTl2
Zr
2.00 · 33.3%
Tl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1997
eV/atom
Formation energy
0.1447
eV/atom
Corrected total energy
-25.6931
eV
Raw total energy
-25.6931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0436
eV
DOS at Fermi level
4.4252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Zr3Tl Tl

Computed at

2023-03-22 04:08:07.783695

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: agm005449749).

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 agm005449749
data_agm005449749
_cell_length_a     6.24263
_cell_length_b     6.24263
_cell_length_c     7.70753
_cell_angle_alpha  74.91177
_cell_angle_beta   74.91177
_cell_angle_gamma  31.09367
_cell_volume       149.35114
_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 0.96337 0.96337 0.30880 1.00000
  Zr2 Zr 0.03663 0.03663 0.69120 1.00000
  Tl1 Tl 0.31294 0.31294 0.63799 1.00000
  Tl2 Tl 0.63243 0.63243 0.97140 1.00000
  Tl3 Tl 0.68706 0.68706 0.36201 1.00000
  Tl4 Tl 0.36757 0.36757 0.02860 1.00000
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