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ZrTeAu2

Alexandria ALEX

Alex-ID: agm002906888 · Space group: I-42d (#122)

Basic Information

Formula
ZrTeAu2
Alex-ID
agm002906888
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
179.79
ų
Cell a
7.9561
Å
Cell b
7.9561
Å
Cell c
6.3021
Å
α angle
50.86
°
β angle
50.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTeAu2
Te
2.00 · 25.0%
Au
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2914
eV/atom
Formation energy
-0.3006
eV/atom
Corrected total energy
-38.8942
eV
Raw total energy
-38.8942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.1091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

ZrAu4 ZrTe2

Computed at

2016-03-15 09:57:28

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: agm002906888).

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 agm002906888
data_agm002906888
_cell_length_a     7.95606
_cell_length_b     7.95606
_cell_length_c     6.30214
_cell_angle_alpha  50.85989
_cell_angle_beta   50.85989
_cell_angle_gamma  90.00000
_cell_volume       179.79045
_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 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Au1 Au 0.62317 0.12500 0.25000 1.00000
  Au2 Au 0.12683 0.62500 0.25000 1.00000
  Au3 Au 0.37500 0.37683 0.75000 1.00000
  Au4 Au 0.87500 0.87317 0.75000 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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