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LaZrTe2

Alexandria ALEX

Alex-ID: agm002906880 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
LaZrTe2
Alex-ID
agm002906880
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
322.26
ų
Cell a
6.7336
Å
Cell b
6.7336
Å
Cell c
8.5548
Å
α angle
66.82
°
β angle
66.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZrTe2
Te
4.00 · 50.0%
Zr
2.00 · 25.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7059
eV/atom
Formation energy
-0.5609
eV/atom
Corrected total energy
-44.0048
eV
Raw total energy
-44.0048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0043
Total magnetisation
1.4882
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

La7Te8 La2Te3 Zr5Te4

Computed at

2015-03-31 18:46:33

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: agm002906880).

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 agm002906880
data_agm002906880
_cell_length_a     6.73361
_cell_length_b     6.73361
_cell_length_c     8.55480
_cell_angle_alpha  66.82394
_cell_angle_beta   66.82394
_cell_angle_gamma  90.00000
_cell_volume       322.25620
_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
  Te1 Te 0.58452 0.12500 0.25000 1.00000
  Te2 Te 0.16548 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.41548 0.75000 1.00000
  Te4 Te 0.87500 0.83452 0.75000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
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