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La2ZrTc

Alexandria ALEX

Alex-ID: agm002906858 · Space group: I-42d (#122)

Basic Information

Formula
La2ZrTc
Alex-ID
agm002906858
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
229.08
ų
Cell a
8.9699
Å
Cell b
8.9699
Å
Cell c
6.9524
Å
α angle
49.83
°
β angle
49.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ZrTc
Tc
2.00 · 25.0%
Zr
2.00 · 25.0%
La
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6462
eV/atom
Formation energy
0.4672
eV/atom
Corrected total energy
-53.8008
eV
Raw total energy
-53.8008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

ZrTc La

Computed at

2017-01-06 01:30:36

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: agm002906858).

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 agm002906858
data_agm002906858
_cell_length_a     8.96990
_cell_length_b     8.96990
_cell_length_c     6.95242
_cell_angle_alpha  49.82745
_cell_angle_beta   49.82745
_cell_angle_gamma  90.00000
_cell_volume       229.08422
_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
  La1 La 0.71587 0.12500 0.25000 1.00000
  La2 La 0.03413 0.62500 0.25000 1.00000
  La3 La 0.37500 0.28413 0.75000 1.00000
  La4 La 0.87500 0.96587 0.75000 1.00000
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