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ZrTlAu2

Alexandria ALEX

Alex-ID: agm002906243 · Space group: I-42d (#122)

Basic Information

Formula
ZrTlAu2
Alex-ID
agm002906243
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
184.64
ų
Cell a
7.8030
Å
Cell b
7.8030
Å
Cell c
6.2960
Å
α angle
51.71
°
β angle
51.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTlAu2
Tl
2.00 · 25.0%
Au
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4299
eV/atom
Formation energy
0.0004
eV/atom
Corrected total energy
-34.9352
eV
Raw total energy
-34.9352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

ZrAu2 Tl

Computed at

2016-03-14 23:43:36

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: agm002906243).

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 agm002906243
data_agm002906243
_cell_length_a     7.80300
_cell_length_b     7.80300
_cell_length_c     6.29600
_cell_angle_alpha  51.70731
_cell_angle_beta   51.70731
_cell_angle_gamma  90.00000
_cell_volume       184.64108
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Au1 Au 0.61095 0.12500 0.25000 1.00000
  Au2 Au 0.13905 0.62500 0.25000 1.00000
  Au3 Au 0.37500 0.38905 0.75000 1.00000
  Au4 Au 0.87500 0.86095 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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