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ZrCuTe2

Alexandria ALEX

Alex-ID: agm002147189 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrCuTe2
Alex-ID
agm002147189
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
202.29
ų
Cell a
4.0027
Å
Cell b
7.1443
Å
Cell c
7.4746
Å
α angle
108.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCuTe2
Te
4.00 · 50.0%
Cu
2.00 · 25.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-0.5764
eV/atom
Corrected total energy
-42.5939
eV
Raw total energy
-42.5939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
6.3363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_352_spg11

Decomposition

ZrTe2 Cu

Computed at

2018-05-28 18:19:26

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: agm002147189).

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 agm002147189
data_agm002147189
_cell_length_a     4.00274
_cell_length_b     7.14429
_cell_length_c     7.47463
_cell_angle_alpha  108.84483
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.29235
_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 0.25000 0.00500 0.27981 1.00000
  Te2 Te 0.25000 0.49822 0.77725 1.00000
  Te3 Te 0.75000 0.99500 0.72019 1.00000
  Te4 Te 0.75000 0.50178 0.22275 1.00000
  Cu1 Cu 0.75000 0.60528 0.59301 1.00000
  Cu2 Cu 0.25000 0.39472 0.40699 1.00000
  Zr1 Zr 0.75000 0.79957 0.00495 1.00000
  Zr2 Zr 0.25000 0.20043 0.99505 1.00000
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