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ZrTl2Tc

Alexandria ALEX

Alex-ID: agm002906870 · Space group: I-42d (#122)

Basic Information

Formula
ZrTl2Tc
Alex-ID
agm002906870
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
183.13
ų
Cell a
7.8718
Å
Cell b
7.8718
Å
Cell c
6.3021
Å
α angle
51.35
°
β angle
51.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTl2Tc
Tl
4.00 · 50.0%
Tc
2.00 · 25.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7885
eV/atom
Formation energy
0.6095
eV/atom
Corrected total energy
-42.4173
eV
Raw total energy
-42.4173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7273
Total magnetisation
2.5472
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Tl ZrTc

Computed at

2016-12-16 14:20:45

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: agm002906870).

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 agm002906870
data_agm002906870
_cell_length_a     7.87178
_cell_length_b     7.87178
_cell_length_c     6.30211
_cell_angle_alpha  51.35194
_cell_angle_beta   51.35194
_cell_angle_gamma  90.00000
_cell_volume       183.12877
_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 0.64561 0.12500 0.25000 1.00000
  Tl2 Tl 0.10439 0.62500 0.25000 1.00000
  Tl3 Tl 0.37500 0.35439 0.75000 1.00000
  Tl4 Tl 0.87500 0.89561 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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