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Te2PtPb2(ClO3)2

Alexandria ALEX

Alex-ID: agm010708306 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Te2PtPb2(ClO3)2
Alex-ID
agm010708306
Elements
5
Sites
26
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
516.69
ų
Cell a
8.2960
Å
Cell b
5.5114
Å
Cell c
13.2613
Å
α angle
90.00
°
β angle
121.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2PtPb2(ClO3)2
Te
4.00 · 15.4%
Pt
2.00 · 7.7%
Pb
4.00 · 15.4%
Cl
4.00 · 15.4%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-1.4187
eV/atom
Corrected total energy
-140.9749
eV
Raw total energy
-132.5474
eV

Electronic Structure

Indirect band gap
1.7473
eV
Direct band gap
1.7940
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E6_4_spg14

Decomposition

Te2Pb3(ClO3)2 TePb3Cl4O3 TePtPbO6 TeO2 Pt

Computed at

2024-12-11 18:11:21

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: agm010708306).

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 agm010708306
data_agm010708306
_cell_length_a     8.29598
_cell_length_b     5.51141
_cell_length_c     13.26127
_cell_angle_alpha  90.00000
_cell_angle_beta   121.55470
_cell_angle_gamma  90.00000
_cell_volume       516.68662
_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 0.28354 0.98654 0.51533 1.00000
  Te2 Te 0.71646 0.48654 0.98467 1.00000
  Te3 Te 0.71646 0.01346 0.48467 1.00000
  Te4 Te 0.28354 0.51346 0.01533 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.64600 0.45980 0.69115 1.00000
  Pb2 Pb 0.35400 0.95980 0.80885 1.00000
  Pb3 Pb 0.35400 0.54020 0.30885 1.00000
  Pb4 Pb 0.64600 0.04020 0.19115 1.00000
  Cl1 Cl 0.96733 0.88404 0.82305 1.00000
  Cl2 Cl 0.03267 0.38404 0.67695 1.00000
  Cl3 Cl 0.03267 0.11596 0.17695 1.00000
  Cl4 Cl 0.96733 0.61596 0.32305 1.00000
  O1 O 0.44013 0.13234 0.66689 1.00000
  O2 O 0.55987 0.63234 0.83311 1.00000
  O3 O 0.55987 0.86766 0.33311 1.00000
  O4 O 0.44013 0.36766 0.16689 1.00000
  O5 O 0.17247 0.78901 0.58452 1.00000
  O6 O 0.82753 0.28901 0.91548 1.00000
  O7 O 0.82753 0.21099 0.41548 1.00000
  O8 O 0.17247 0.71099 0.08452 1.00000
  O9 O 0.45658 0.74927 0.52243 1.00000
  O10 O 0.54342 0.24927 0.97757 1.00000
  O11 O 0.54342 0.25073 0.47757 1.00000
  O12 O 0.45658 0.75073 0.02243 1.00000
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