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ZrTlCuTe3

Alexandria ALEX

Alex-ID: agm002147192 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrTlCuTe3
Alex-ID
agm002147192
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
363.77
ų
Cell a
4.1203
Å
Cell b
8.6789
Å
Cell c
11.0119
Å
α angle
112.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTlCuTe3
Tl
2.00 · 16.7%
Te
6.00 · 50.0%
Cu
2.00 · 16.7%
Zr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5585
eV/atom
Corrected total energy
-55.7013
eV
Raw total energy
-55.7013
eV

Electronic Structure

Indirect band gap
0.2480
eV
Direct band gap
0.3095
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

ZrTlCuTe3

Computed at

2018-06-12 05:56:31

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: agm002147192).

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 agm002147192
data_agm002147192
_cell_length_a     4.12025
_cell_length_b     8.67889
_cell_length_c     11.01186
_cell_angle_alpha  112.51353
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       363.76530
_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 0.25000 0.70688 0.70173 1.00000
  Tl2 Tl 0.75000 0.29312 0.29827 1.00000
  Te1 Te 0.75000 0.06463 0.83560 1.00000
  Te2 Te 0.25000 0.93537 0.16440 1.00000
  Te3 Te 0.25000 0.24401 0.55229 1.00000
  Te4 Te 0.75000 0.75599 0.44771 1.00000
  Te5 Te 0.75000 0.55901 0.87923 1.00000
  Te6 Te 0.25000 0.44099 0.12077 1.00000
  Cu1 Cu 0.25000 0.91328 0.39512 1.00000
  Cu2 Cu 0.75000 0.08672 0.60488 1.00000
  Zr1 Zr 0.25000 0.29264 0.82171 1.00000
  Zr2 Zr 0.75000 0.70736 0.17829 1.00000
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