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Bi3PtI3

Alexandria ALEX

Alex-ID: agm044803633 · Space group: P2_1/m (#11)

Basic Information

Formula
Bi3PtI3
Alex-ID
agm044803633
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
544.27
ų
Cell a
4.3398
Å
Cell b
9.4586
Å
Cell c
13.2673
Å
α angle
88.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi3PtI3
Bi
6.00 · 42.9%
Pt
2.00 · 14.3%
I
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.3302
eV/atom
Corrected total energy
-49.3857
eV
Raw total energy
-49.3857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0893
eV
DOS at Fermi level
5.6578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_108_spg11

Decomposition

Bi2Pt BiI3

Computed at

2024-11-01 22:50:09.823935

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: agm044803633).

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 agm044803633
data_agm044803633
_cell_length_a     4.33976
_cell_length_b     9.45859
_cell_length_c     13.26725
_cell_angle_alpha  88.02096
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       544.26921
_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
  Bi1 Bi 0.75000 0.69999 0.88684 1.00000
  Bi2 Bi 0.25000 0.30001 0.11316 1.00000
  Bi3 Bi 0.75000 0.07233 0.91254 1.00000
  Bi4 Bi 0.25000 0.92767 0.08746 1.00000
  Bi5 Bi 0.75000 0.12004 0.32831 1.00000
  Bi6 Bi 0.25000 0.87996 0.67169 1.00000
  Pt1 Pt 0.75000 0.11812 0.12146 1.00000
  Pt2 Pt 0.25000 0.88188 0.87854 1.00000
  I1 I 0.75000 0.61513 0.11823 1.00000
  I2 I 0.25000 0.38487 0.88177 1.00000
  I3 I 0.75000 0.11680 0.62725 1.00000
  I4 I 0.25000 0.88320 0.37275 1.00000
  I5 I 0.75000 0.63704 0.64021 1.00000
  I6 I 0.25000 0.36296 0.35979 1.00000
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