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ZrTlCu

Alexandria ALEX

Alex-ID: agm003062467 · Space group: Cm (#8)

Basic Information

Formula
ZrTlCu
Alex-ID
agm003062467
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
120.69
ų
Cell a
5.1817
Å
Cell b
4.2063
Å
Cell c
6.5843
Å
α angle
108.61
°
β angle
109.71
°
γ angle
66.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTlCu
Tl
2.00 · 33.3%
Zr
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1635
eV/atom
Formation energy
0.0705
eV/atom
Corrected total energy
-29.7255
eV
Raw total energy
-29.7255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0911
eV
DOS at Fermi level
5.3080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_75_spg12

Decomposition

Zr2TlCu2 Tl

Computed at

2015-04-28 02:20:59

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: agm003062467).

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 agm003062467
data_agm003062467
_cell_length_a     5.18172
_cell_length_b     4.20630
_cell_length_c     6.58426
_cell_angle_alpha  108.61292
_cell_angle_beta   109.70799
_cell_angle_gamma  66.07974
_cell_volume       120.69219
_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 0.39551 0.20413 0.13608 1.00000
  Tl2 Tl 0.31213 0.96846 0.58129 1.00000
  Zr1 Zr 0.94162 0.81635 0.90711 1.00000
  Zr2 Zr 0.85861 0.56595 0.32216 1.00000
  Cu1 Cu 0.72266 0.25835 0.57095 1.00000
  Cu2 Cu 0.54011 0.51368 0.90014 1.00000
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