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SbAs2(Pb2I)3

Alexandria ALEX

Alex-ID: agm004648002 · Space group: C2/m (#12)

Basic Information

Formula
SbAs2(Pb2I)3
Alex-ID
agm004648002
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.71
ų
Cell a
7.8430
Å
Cell b
7.8430
Å
Cell c
8.2649
Å
α angle
99.12
°
β angle
99.12
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbAs2(Pb2I)3
Sb
1.00 · 8.3%
As
2.00 · 16.7%
Pb
6.00 · 50.0%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.2772
eV/atom
Corrected total energy
-43.6484
eV
Raw total energy
-43.6484
eV

Electronic Structure

Indirect band gap
0.0478
eV
Direct band gap
0.1562
eV
DOS at Fermi level
0.7378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

SbPb2I AsPb2I

Computed at

2022-06-26 06:57:55.269510

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: agm004648002).

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 agm004648002
data_agm004648002
_cell_length_a     7.84304
_cell_length_b     7.84304
_cell_length_c     8.26488
_cell_angle_alpha  99.12206
_cell_angle_beta   99.12206
_cell_angle_gamma  119.97190
_cell_volume       417.70607
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  As1 As 0.33289 0.66711 0.00000 1.00000
  As2 As 0.66711 0.33289 0.00000 1.00000
  Pb1 Pb 0.93246 0.58528 0.79774 1.00000
  Pb2 Pb 0.72041 0.72041 0.20179 1.00000
  Pb3 Pb 0.06754 0.41472 0.20226 1.00000
  Pb4 Pb 0.58528 0.93246 0.79774 1.00000
  Pb5 Pb 0.27959 0.27959 0.79821 1.00000
  Pb6 Pb 0.41472 0.06754 0.20226 1.00000
  I1 I 0.16156 0.83844 0.50000 1.00000
  I2 I 0.83844 0.16156 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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