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Zr7Tl2

Alexandria ALEX

Alex-ID: agm008677654 · Space group: C2/m (#12)

Basic Information

Formula
Zr7Tl2
Alex-ID
agm008677654
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.43
ų
Cell a
7.3628
Å
Cell b
7.3628
Å
Cell c
7.4630
Å
α angle
69.49
°
β angle
69.49
°
γ angle
33.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7Tl2
Zr
7.00 · 77.8%
Tl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.0578
eV/atom
Corrected total energy
-65.0894
eV
Raw total energy
-65.0894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
11.1723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_128_spg12

Decomposition

Zr3Tl Zr

Computed at

2024-03-19 19:23:41

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: agm008677654).

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 agm008677654
data_agm008677654
_cell_length_a     7.36278
_cell_length_b     7.36278
_cell_length_c     7.46298
_cell_angle_alpha  69.49015
_cell_angle_beta   69.49015
_cell_angle_gamma  33.42897
_cell_volume       207.43083
_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 0.32705 0.32705 0.51204 1.00000
  Zr2 Zr 0.67295 0.67295 0.48796 1.00000
  Zr3 Zr 0.21981 0.21981 0.16139 1.00000
  Zr4 Zr 0.78019 0.78019 0.83861 1.00000
  Zr5 Zr 0.00000 0.00000 0.50000 1.00000
  Zr6 Zr 0.10990 0.10990 0.83363 1.00000
  Zr7 Zr 0.89010 0.89010 0.16637 1.00000
  Tl1 Tl 0.44424 0.44424 0.82426 1.00000
  Tl2 Tl 0.55576 0.55576 0.17574 1.00000
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