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CuTe2Pb2(ClO3)2

Alexandria ALEX

Alex-ID: agm010705012 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
CuTe2Pb2(ClO3)2
Alex-ID
agm010705012
Elements
5
Sites
26
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
503.64
ų
Cell a
5.5695
Å
Cell b
8.2437
Å
Cell c
13.3083
Å
α angle
55.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuTe2Pb2(ClO3)2
Cu
2.00 · 7.7%
Te
4.00 · 15.4%
Pb
4.00 · 15.4%
Cl
4.00 · 15.4%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-1.4443
eV/atom
Corrected total energy
-137.7852
eV
Raw total energy
-129.3578
eV

Electronic Structure

Indirect band gap
0.4695
eV
Direct band gap
0.4913
eV
DOS at Fermi level
0.2232
Total magnetisation
2.0029
μB

Additional Information

Prototype ID

AB2C2D2E6_4_spg14

Decomposition

Te2Pb3(ClO3)2 TePb3Cl4O3 CuO TeO2

Computed at

2024-12-02 00:15:40.756334

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: agm010705012).

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 agm010705012
data_agm010705012
_cell_length_a     5.56953
_cell_length_b     8.24367
_cell_length_c     13.30832
_cell_angle_alpha  55.51194
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       503.63749
_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
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.02790 0.23084 0.00770 1.00000
  Te2 Te 0.52790 0.76916 0.49230 1.00000
  Te3 Te 0.97210 0.76916 0.99230 1.00000
  Te4 Te 0.47210 0.23084 0.50770 1.00000
  Pb1 Pb 0.54800 0.84851 0.19562 1.00000
  Pb2 Pb 0.04800 0.15149 0.30438 1.00000
  Pb3 Pb 0.45200 0.15149 0.80438 1.00000
  Pb4 Pb 0.95200 0.84851 0.69562 1.00000
  Cl1 Cl 0.08947 0.53813 0.31922 1.00000
  Cl2 Cl 0.58947 0.46187 0.18078 1.00000
  Cl3 Cl 0.91053 0.46187 0.68078 1.00000
  Cl4 Cl 0.41053 0.53813 0.81922 1.00000
  O1 O 0.85481 0.08015 0.15819 1.00000
  O2 O 0.35481 0.91985 0.34181 1.00000
  O3 O 0.14519 0.91985 0.84181 1.00000
  O4 O 0.64519 0.08015 0.65819 1.00000
  O5 O 0.21897 0.34026 0.07647 1.00000
  O6 O 0.71897 0.65974 0.42353 1.00000
  O7 O 0.78103 0.65974 0.92353 1.00000
  O8 O 0.28103 0.34026 0.57647 1.00000
  O9 O 0.25225 0.04179 0.02716 1.00000
  O10 O 0.75225 0.95821 0.47284 1.00000
  O11 O 0.74775 0.95821 0.97284 1.00000
  O12 O 0.24775 0.04179 0.52716 1.00000
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