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Zr2AlTe2

Alexandria ALEX

Alex-ID: agm002956835 · Space group: P4/mbm (#127)

Basic Information

Formula
Zr2AlTe2
Alex-ID
agm002956835
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
236.33
ų
Cell a
7.9192
Å
Cell b
7.9192
Å
Cell c
3.7684
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlTe2
Te
4.00 · 40.0%
Al
2.00 · 20.0%
Zr
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3560
eV/atom
Formation energy
-0.4667
eV/atom
Corrected total energy
-58.9169
eV
Raw total energy
-58.9169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Zr3Te4 ZrAl2

Computed at

2016-12-02 14:16:27

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: agm002956835).

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 agm002956835
data_agm002956835
_cell_length_a     7.91917
_cell_length_b     7.91917
_cell_length_c     3.76836
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.32603
_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 0.14701 0.64701 0.50000 1.00000
  Te2 Te 0.64701 0.85299 0.50000 1.00000
  Te3 Te 0.85299 0.35299 0.50000 1.00000
  Te4 Te 0.35299 0.14701 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.35117 0.85117 0.00000 1.00000
  Zr2 Zr 0.85117 0.64883 0.00000 1.00000
  Zr3 Zr 0.64883 0.14883 0.00000 1.00000
  Zr4 Zr 0.14883 0.35117 0.00000 1.00000
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