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Zr5(TlGe)2

Alexandria ALEX

Alex-ID: agm005563447 · Space group: Cmce (#64)

Basic Information

Formula
Zr5(TlGe)2
Alex-ID
agm005563447
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
394.43
ų
Cell a
7.3493
Å
Cell b
7.3169
Å
Cell c
8.2039
Å
α angle
90.00
°
β angle
63.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5(TlGe)2
Zr
10.00 · 55.6%
Tl
4.00 · 22.2%
Ge
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-0.4461
eV/atom
Corrected total energy
-121.4452
eV
Raw total energy
-121.4452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
13.9474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_567_spg64

Decomposition

Zr2Ge Zr3Tl Tl

Computed at

2023-06-02 19:30:03.183080

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: agm005563447).

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 agm005563447
data_agm005563447
_cell_length_a     7.34928
_cell_length_b     7.31688
_cell_length_c     8.20393
_cell_angle_alpha  90.00000
_cell_angle_beta   63.39021
_cell_angle_gamma  90.00000
_cell_volume       394.42808
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.44759 0.17195 0.75656 1.00000
  Zr4 Zr 0.79585 0.82805 0.75656 1.00000
  Zr5 Zr 0.29585 0.67195 0.75656 1.00000
  Zr6 Zr 0.94759 0.32805 0.75656 1.00000
  Zr7 Zr 0.55241 0.82805 0.24344 1.00000
  Zr8 Zr 0.20415 0.17195 0.24344 1.00000
  Zr9 Zr 0.70415 0.32805 0.24344 1.00000
  Zr10 Zr 0.05241 0.67195 0.24344 1.00000
  Tl1 Tl 0.21717 0.00000 0.56566 1.00000
  Tl2 Tl 0.71717 0.50000 0.56566 1.00000
  Tl3 Tl 0.78283 0.00000 0.43434 1.00000
  Tl4 Tl 0.28283 0.50000 0.43434 1.00000
  Ge1 Ge 0.12822 0.37024 0.00000 1.00000
  Ge2 Ge 0.87178 0.62976 1.00000 1.00000
  Ge3 Ge 0.37178 0.87024 1.00000 1.00000
  Ge4 Ge 0.62822 0.12976 0.00000 1.00000
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