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Zr2TlGe2

Alexandria ALEX

Alex-ID: agm002980892 · Space group: P4/mbm (#127)

Basic Information

Formula
Zr2TlGe2
Alex-ID
agm002980892
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
214.26
ų
Cell a
7.8216
Å
Cell b
7.8216
Å
Cell c
3.5023
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2TlGe2
Tl
2.00 · 20.0%
Ge
4.00 · 40.0%
Zr
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3651
eV/atom
Formation energy
-0.2821
eV/atom
Corrected total energy
-60.2152
eV
Raw total energy
-60.2152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2401
Total magnetisation
1.1789
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Tl ZrGe

Computed at

2017-11-07 06:54:02

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: agm002980892).

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 agm002980892
data_agm002980892
_cell_length_a     7.82162
_cell_length_b     7.82162
_cell_length_c     3.50228
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.26161
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.15972 0.65972 0.50000 1.00000
  Ge2 Ge 0.65972 0.84028 0.50000 1.00000
  Ge3 Ge 0.84028 0.34028 0.50000 1.00000
  Ge4 Ge 0.34028 0.15972 0.50000 1.00000
  Zr1 Zr 0.36080 0.86080 0.00000 1.00000
  Zr2 Zr 0.86080 0.63920 0.00000 1.00000
  Zr3 Zr 0.63920 0.13920 0.00000 1.00000
  Zr4 Zr 0.13920 0.36080 0.00000 1.00000
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