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Zr2CuTe4

Alexandria ALEX

Alex-ID: agm012104396 · Space group: P2_1/m (#11)

Basic Information

Formula
Zr2CuTe4
Alex-ID
agm012104396
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
410.01
ų
Cell a
8.0989
Å
Cell b
7.3555
Å
Cell c
7.7369
Å
α angle
62.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2CuTe4
Zr
4.00 · 28.6%
Cu
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2421
eV/atom
Formation energy
-0.5123
eV/atom
Corrected total energy
-74.8182
eV
Raw total energy
-74.8182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_206_spg11

Decomposition

ZrTe2 Cu

Computed at

2024-05-28 23:21:51.193153

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: agm012104396).

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 agm012104396
data_agm012104396
_cell_length_a     8.09894
_cell_length_b     7.35545
_cell_length_c     7.73690
_cell_angle_alpha  62.82249
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       410.01232
_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
  Zr1 Zr 0.75000 0.71023 0.97348 1.00000
  Zr2 Zr 0.25000 0.28977 0.02652 1.00000
  Zr3 Zr 0.25000 0.51322 0.52979 1.00000
  Zr4 Zr 0.75000 0.48678 0.47021 1.00000
  Cu1 Cu 0.75000 0.17721 0.86997 1.00000
  Cu2 Cu 0.25000 0.82279 0.13003 1.00000
  Te1 Te 0.53528 0.49962 0.78000 1.00000
  Te2 Te 0.75000 0.91482 0.22090 1.00000
  Te3 Te 0.25000 0.08518 0.77910 1.00000
  Te4 Te 0.96472 0.49962 0.78000 1.00000
  Te5 Te 0.25000 0.94200 0.39196 1.00000
  Te6 Te 0.03528 0.50038 0.22000 1.00000
  Te7 Te 0.46472 0.50038 0.22000 1.00000
  Te8 Te 0.75000 0.05800 0.60804 1.00000
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