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HEAS Data Platform · Materials Science Database

As2Pb14Cl4O17

Alexandria ALEX

Alex-ID: agm005290779 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
As2Pb14Cl4O17
Alex-ID
agm005290779
Elements
4
Sites
74
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,526.90
ų
Cell a
13.3395
Å
Cell b
13.3395
Å
Cell c
11.5076
Å
α angle
76.62
°
β angle
76.62
°
γ angle
121.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2Pb14Cl4O17
As
4.00 · 5.4%
Pb
28.00 · 37.8%
Cl
8.00 · 10.8%
O
34.00 · 45.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6241
eV/atom
Corrected total energy
-421.2241
eV
Raw total energy
-397.3462
eV

Electronic Structure

Indirect band gap
2.1002
eV
Direct band gap
2.2343
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C14D17_0_spg15

Decomposition

As2Pb14Cl4O17

Computed at

2023-05-02 14:15:28.852135

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: agm005290779).

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 agm005290779
data_agm005290779
_cell_length_a     13.33948
_cell_length_b     13.33948
_cell_length_c     11.50755
_cell_angle_alpha  76.61792
_cell_angle_beta   76.61792
_cell_angle_gamma  121.95672
_cell_volume       1526.89624
_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
  As1 As 0.81715 0.46503 0.32284 1.00000
  As2 As 0.18285 0.53497 0.67716 1.00000
  As3 As 0.53497 0.18285 0.17716 1.00000
  As4 As 0.46503 0.81715 0.82284 1.00000
  Pb1 Pb 0.45594 0.28251 0.92088 1.00000
  Pb2 Pb 0.79833 0.96027 0.69334 1.00000
  Pb3 Pb 0.03973 0.20167 0.80666 1.00000
  Pb4 Pb 0.45395 0.84094 0.29883 1.00000
  Pb5 Pb 0.20167 0.03973 0.30666 1.00000
  Pb6 Pb 0.70626 0.54596 0.05017 1.00000
  Pb7 Pb 0.45404 0.29374 0.44983 1.00000
  Pb8 Pb 0.02898 0.19783 0.31803 1.00000
  Pb9 Pb 0.90628 0.29350 0.56048 1.00000
  Pb10 Pb 0.28251 0.45594 0.42088 1.00000
  Pb11 Pb 0.96027 0.79833 0.19334 1.00000
  Pb12 Pb 0.19783 0.02898 0.81803 1.00000
  Pb13 Pb 0.54406 0.71749 0.07912 1.00000
  Pb14 Pb 0.32059 0.93040 0.57337 1.00000
  Pb15 Pb 0.93040 0.32059 0.07337 1.00000
  Pb16 Pb 0.67941 0.06960 0.42663 1.00000
  Pb17 Pb 0.15906 0.54605 0.20117 1.00000
  Pb18 Pb 0.54605 0.15906 0.70117 1.00000
  Pb19 Pb 0.06960 0.67941 0.92663 1.00000
  Pb20 Pb 0.54596 0.70626 0.55017 1.00000
  Pb21 Pb 0.84094 0.45395 0.79883 1.00000
  Pb22 Pb 0.97102 0.80217 0.68197 1.00000
  Pb23 Pb 0.09372 0.70650 0.43952 1.00000
  Pb24 Pb 0.70650 0.09372 0.93952 1.00000
  Pb25 Pb 0.29350 0.90628 0.06048 1.00000
  Pb26 Pb 0.71749 0.54406 0.57912 1.00000
  Pb27 Pb 0.80217 0.97102 0.18197 1.00000
  Pb28 Pb 0.29374 0.45404 0.94983 1.00000
  Cl1 Cl 0.12928 0.12783 0.06191 1.00000
  Cl2 Cl 0.12783 0.12928 0.56191 1.00000
  Cl3 Cl 0.39863 0.36411 0.68872 1.00000
  Cl4 Cl 0.36411 0.39863 0.18872 1.00000
  Cl5 Cl 0.87217 0.87072 0.43809 1.00000
  Cl6 Cl 0.87072 0.87217 0.93809 1.00000
  Cl7 Cl 0.63589 0.60137 0.81128 1.00000
  Cl8 Cl 0.60137 0.63589 0.31128 1.00000
  O1 O 0.16789 0.88576 0.48632 1.00000
  O2 O 0.82807 0.53321 0.16897 1.00000
  O3 O 0.53321 0.82807 0.66897 1.00000
  O4 O 0.09699 0.40286 0.63972 1.00000
  O5 O 0.90638 0.62348 0.61357 1.00000
  O6 O 0.17193 0.46679 0.83103 1.00000
  O7 O 0.86899 0.13101 0.75000 1.00000
  O8 O 0.85634 0.14366 0.25000 1.00000
  O9 O 0.35544 0.64456 0.25000 1.00000
  O10 O 0.11759 0.61622 0.67964 1.00000
  O11 O 0.14366 0.85634 0.75000 1.00000
  O12 O 0.11424 0.83211 0.01368 1.00000
  O13 O 0.62348 0.90638 0.11357 1.00000
  O14 O 0.40286 0.09699 0.13972 1.00000
  O15 O 0.37652 0.09362 0.88643 1.00000
  O16 O 0.64456 0.35544 0.75000 1.00000
  O17 O 0.39100 0.11709 0.61915 1.00000
  O18 O 0.11709 0.39100 0.11915 1.00000
  O19 O 0.88291 0.60900 0.88085 1.00000
  O20 O 0.33974 0.63407 0.54993 1.00000
  O21 O 0.88241 0.38378 0.32036 1.00000
  O22 O 0.88576 0.16789 0.98632 1.00000
  O23 O 0.90301 0.59714 0.36028 1.00000
  O24 O 0.09362 0.37652 0.38643 1.00000
  O25 O 0.38378 0.88241 0.82036 1.00000
  O26 O 0.59714 0.90301 0.86028 1.00000
  O27 O 0.63407 0.33974 0.04993 1.00000
  O28 O 0.61622 0.11759 0.17964 1.00000
  O29 O 0.83211 0.11424 0.51368 1.00000
  O30 O 0.66026 0.36593 0.45007 1.00000
  O31 O 0.36593 0.66026 0.95007 1.00000
  O32 O 0.13101 0.86899 0.25000 1.00000
  O33 O 0.60900 0.88291 0.38085 1.00000
  O34 O 0.46679 0.17193 0.33103 1.00000
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