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Zr3CuTe6

Alexandria ALEX

Alex-ID: agm005994618 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Zr3CuTe6
Alex-ID
agm005994618
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
553.09
ų
Cell a
6.8838
Å
Cell b
9.0377
Å
Cell c
9.0377
Å
α angle
100.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3CuTe6
Zr
6.00 · 30.0%
Cu
2.00 · 10.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1447
eV/atom
Formation energy
-0.6475
eV/atom
Corrected total energy
-110.2584
eV
Raw total energy
-110.2584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
10.5876
Total magnetisation
0.3341
μB

Additional Information

Prototype ID

AB3C6_42_spg36

Decomposition

ZrTe2 Cu

Computed at

2023-09-14 21:45:23

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: agm005994618).

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 agm005994618
data_agm005994618
_cell_length_a     6.88376
_cell_length_b     9.03770
_cell_length_c     9.03770
_cell_angle_alpha  100.36743
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       553.08667
_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 0.48577 0.93079 0.73835 1.00000
  Zr2 Zr 0.98577 0.73835 0.93079 1.00000
  Zr3 Zr 0.36908 0.39847 0.60153 1.00000
  Zr4 Zr 0.86908 0.60153 0.39847 1.00000
  Zr5 Zr 0.98577 0.06921 0.26165 1.00000
  Zr6 Zr 0.48577 0.26165 0.06921 1.00000
  Cu1 Cu 0.03481 0.23815 0.76185 1.00000
  Cu2 Cu 0.53481 0.76185 0.23815 1.00000
  Te1 Te 0.17730 0.70140 0.62890 1.00000
  Te2 Te 0.67730 0.62890 0.70140 1.00000
  Te3 Te 0.22496 0.46007 0.90717 1.00000
  Te4 Te 0.72496 0.90717 0.46007 1.00000
  Te5 Te 0.14701 0.05003 0.94997 1.00000
  Te6 Te 0.65840 0.23008 0.76992 1.00000
  Te7 Te 0.15840 0.76992 0.23008 1.00000
  Te8 Te 0.64701 0.94997 0.05003 1.00000
  Te9 Te 0.22496 0.09283 0.53993 1.00000
  Te10 Te 0.72496 0.53993 0.09283 1.00000
  Te11 Te 0.17730 0.37110 0.29860 1.00000
  Te12 Te 0.67730 0.29860 0.37110 1.00000
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