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PtPb(IBr)3

Alexandria ALEX

Alex-ID: agm080592591 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
PtPb(IBr)3
Alex-ID
agm080592591
Elements
4
Sites
32
Space group
P2_13 (#198)
Crystal system
cubic
Volume
1,541.22
ų
Cell a
11.5511
Å
Cell b
11.5511
Å
Cell c
11.5511
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtPb(IBr)3
Pt
4.00 · 12.5%
Pb
4.00 · 12.5%
I
12.00 · 37.5%
Br
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.3948
eV/atom
Corrected total energy
-90.4954
eV
Raw total energy
-90.4954
eV

Electronic Structure

Indirect band gap
1.1361
eV
Direct band gap
1.1437
eV
DOS at Fermi level
-0.1251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D3_129_spg198

Decomposition

PtI4 PtPbBr6 PbBr2

Computed at

2025-02-22 21:19:54

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: agm080592591).

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 agm080592591
data_agm080592591
_cell_length_a     11.55106
_cell_length_b     11.55106
_cell_length_c     11.55106
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1541.22135
_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
  Pt1 Pt 0.68383 0.68383 0.68383 1.00000
  Pt2 Pt 0.81617 0.31617 0.18383 1.00000
  Pt3 Pt 0.31617 0.18383 0.81617 1.00000
  Pt4 Pt 0.18383 0.81617 0.31617 1.00000
  Pb1 Pb 0.07044 0.07044 0.07044 1.00000
  Pb2 Pb 0.42956 0.92956 0.57044 1.00000
  Pb3 Pb 0.92956 0.57044 0.42956 1.00000
  Pb4 Pb 0.57044 0.42956 0.92956 1.00000
  I1 I 0.91396 0.66886 0.70044 1.00000
  I2 I 0.58604 0.33114 0.20044 1.00000
  I3 I 0.08604 0.16886 0.79956 1.00000
  I4 I 0.41396 0.83114 0.29956 1.00000
  I5 I 0.70044 0.91396 0.66886 1.00000
  I6 I 0.20044 0.58604 0.33114 1.00000
  I7 I 0.79956 0.08604 0.16886 1.00000
  I8 I 0.29956 0.41396 0.83114 1.00000
  I9 I 0.66886 0.70044 0.91396 1.00000
  I10 I 0.33114 0.20044 0.58604 1.00000
  I11 I 0.16886 0.79956 0.08604 1.00000
  I12 I 0.83114 0.29956 0.41396 1.00000
  Br1 Br 0.16740 0.03628 0.30814 1.00000
  Br2 Br 0.33260 0.96372 0.80814 1.00000
  Br3 Br 0.83260 0.53628 0.19186 1.00000
  Br4 Br 0.66740 0.46372 0.69186 1.00000
  Br5 Br 0.30814 0.16740 0.03628 1.00000
  Br6 Br 0.80814 0.33260 0.96372 1.00000
  Br7 Br 0.19186 0.83260 0.53628 1.00000
  Br8 Br 0.69186 0.66740 0.46372 1.00000
  Br9 Br 0.03628 0.30814 0.16740 1.00000
  Br10 Br 0.96372 0.80814 0.33260 1.00000
  Br11 Br 0.53628 0.19186 0.83260 1.00000
  Br12 Br 0.46372 0.69186 0.66740 1.00000
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