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Zr2Tl3

Alexandria ALEX

Alex-ID: agm005508373 · Space group: Fdd2 (#43)

Basic Information

Formula
Zr2Tl3
Alex-ID
agm005508373
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
237.94
ų
Cell a
9.1942
Å
Cell b
8.0498
Å
Cell c
6.1184
Å
α angle
79.65
°
β angle
59.46
°
γ angle
40.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Tl3
Zr
4.00 · 40.0%
Tl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
0.0155
eV/atom
Corrected total energy
-48.2351
eV
Raw total energy
-48.2351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
5.0795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Zr3Tl Tl

Computed at

2023-03-20 13:33:37.080953

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: agm005508373).

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 agm005508373
data_agm005508373
_cell_length_a     9.19416
_cell_length_b     8.04976
_cell_length_c     6.11840
_cell_angle_alpha  79.64786
_cell_angle_beta   59.46032
_cell_angle_gamma  40.89182
_cell_volume       237.94065
_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 0.22106 0.87911 0.36739 1.00000
  Zr2 Zr 0.53244 0.36739 0.87911 1.00000
  Zr3 Zr 0.37089 0.02894 0.71756 1.00000
  Zr4 Zr 0.88261 0.71756 0.02894 1.00000
  Tl1 Tl 0.76265 0.44842 0.36003 1.00000
  Tl2 Tl 0.42889 0.36003 0.44842 1.00000
  Tl3 Tl 0.80158 0.48735 0.82111 1.00000
  Tl4 Tl 0.88997 0.82111 0.48735 1.00000
  Tl5 Tl 0.05495 0.94505 0.94505 1.00000
  Tl6 Tl 0.30495 0.19505 0.19505 1.00000
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