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Li2ZrTc

Alexandria ALEX

Alex-ID: agm002845472 · Space group: I-42d (#122)

Basic Information

Formula
Li2ZrTc
Alex-ID
agm002845472
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
146.32
ų
Cell a
3.7123
Å
Cell b
3.7123
Å
Cell c
10.9372
Å
α angle
80.23
°
β angle
80.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ZrTc
Tc
2.00 · 25.0%
Zr
2.00 · 25.0%
Li
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5228
eV/atom
Formation energy
0.3438
eV/atom
Corrected total energy
-42.7331
eV
Raw total energy
-42.7331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Li ZrTc

Computed at

2017-01-05 02:41:05

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: agm002845472).

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 agm002845472
data_agm002845472
_cell_length_a     3.71229
_cell_length_b     3.71229
_cell_length_c     10.93722
_cell_angle_alpha  80.22909
_cell_angle_beta   80.22909
_cell_angle_gamma  90.00000
_cell_volume       146.32181
_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
  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
  Li1 Li 0.65517 0.12500 0.25000 1.00000
  Li2 Li 0.09483 0.62500 0.25000 1.00000
  Li3 Li 0.37500 0.34483 0.75000 1.00000
  Li4 Li 0.87500 0.90517 0.75000 1.00000
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