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Zr2Tl

Alexandria ALEX

Alex-ID: agm005449755 · Space group: Imma (#74)

Basic Information

Formula
Zr2Tl
Alex-ID
agm005449755
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
149.89
ų
Cell a
10.4148
Å
Cell b
10.4148
Å
Cell c
10.4148
Å
α angle
162.53
°
β angle
153.76
°
γ angle
31.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Tl
Zr
4.00 · 66.7%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3923
eV/atom
Formation energy
0.2824
eV/atom
Corrected total energy
-37.2308
eV
Raw total energy
-37.2308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.9572
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB2_59_spg74

Decomposition

Zr3Tl Tl

Computed at

2023-03-22 03:43:39.683307

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: agm005449755).

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 agm005449755
data_agm005449755
_cell_length_a     10.41483
_cell_length_b     10.41483
_cell_length_c     10.41483
_cell_angle_alpha  162.52713
_cell_angle_beta   153.75635
_cell_angle_gamma  31.70329
_cell_volume       149.89097
_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 0.29396 0.04396 0.25000 1.00000
  Zr2 Zr 0.70604 0.95604 0.75000 1.00000
  Zr3 Zr 0.43730 0.18730 0.25000 1.00000
  Zr4 Zr 0.56270 0.81270 0.75000 1.00000
  Tl1 Tl 0.86042 0.61042 0.25000 1.00000
  Tl2 Tl 0.13958 0.38958 0.75000 1.00000
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