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ZrCuTe5Pb2

Alexandria ALEX

Alex-ID: agm005158046 · Space group: Cmc2_1 (#36)

Basic Information

Formula
ZrCuTe5Pb2
Alex-ID
agm005158046
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
564.91
ų
Cell a
4.1437
Å
Cell b
9.8785
Å
Cell c
14.1146
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCuTe5Pb2
Zr
2.00 · 11.1%
Cu
2.00 · 11.1%
Te
10.00 · 55.6%
Pb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
-0.4259
eV/atom
Corrected total energy
-79.3334
eV
Raw total energy
-79.3334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

ZrTe3 ZrCu2Te3 TePb

Computed at

2023-01-20 13:56:16.609353

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: agm005158046).

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 agm005158046
data_agm005158046
_cell_length_a     4.14369
_cell_length_b     9.87849
_cell_length_c     14.11463
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.10671
_cell_volume       564.90988
_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 0.80143 0.60287 0.52796 1.00000
  Zr2 Zr 0.19857 0.39713 0.02796 1.00000
  Cu1 Cu 0.58283 0.16565 0.96078 1.00000
  Cu2 Cu 0.41717 0.83435 0.46078 1.00000
  Te1 Te 0.34990 0.69981 0.98890 1.00000
  Te2 Te 0.70243 0.40487 0.88275 1.00000
  Te3 Te 0.52261 0.04522 0.79468 1.00000
  Te4 Te 0.27913 0.55827 0.67437 1.00000
  Te5 Te 0.94998 0.89996 0.56138 1.00000
  Te6 Te 0.65010 0.30019 0.48890 1.00000
  Te7 Te 0.29757 0.59513 0.38275 1.00000
  Te8 Te 0.47739 0.95478 0.29468 1.00000
  Te9 Te 0.72087 0.44173 0.17437 1.00000
  Te10 Te 0.05002 0.10004 0.06138 1.00000
  Pb1 Pb 0.90339 0.80677 0.78727 1.00000
  Pb2 Pb 0.11498 0.22995 0.64589 1.00000
  Pb3 Pb 0.09661 0.19323 0.28727 1.00000
  Pb4 Pb 0.88502 0.77005 0.14589 1.00000
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