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MgPb2(ClO)2

Alexandria ALEX

Alex-ID: agm017493662 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
MgPb2(ClO)2
Alex-ID
agm017493662
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.04
ų
Cell a
6.3432
Å
Cell b
6.3432
Å
Cell c
7.7110
Å
α angle
61.53
°
β angle
118.47
°
γ angle
145.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPb2(ClO)2
Mg
1.00 · 14.3%
Pb
2.00 · 28.6%
Cl
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-1.9497
eV/atom
Corrected total energy
-35.0829
eV
Raw total energy
-33.6784
eV

Electronic Structure

Indirect band gap
2.8070
eV
Direct band gap
2.9481
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_49_spg12

Decomposition

Pb2Cl2O MgO

Computed at

2025-05-25 22:59:42

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: agm017493662).

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 agm017493662
data_agm017493662
_cell_length_a     6.34320
_cell_length_b     6.34320
_cell_length_c     7.71097
_cell_angle_alpha  61.52793
_cell_angle_beta   118.47207
_cell_angle_gamma  145.29354
_cell_volume       153.04132
_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
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.80350 0.19650 0.72994 1.00000
  Pb2 Pb 0.19650 0.80350 0.27006 1.00000
  Cl1 Cl 0.44681 0.55319 0.23244 1.00000
  Cl2 Cl 0.55319 0.44681 0.76756 1.00000
  O1 O 0.18103 0.81897 0.55978 1.00000
  O2 O 0.81897 0.18103 0.44022 1.00000
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