Bi13Pt3I7

Alexandria ALEX

Alex-ID: agm005253044 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Bi13Pt3I7

Alex-ID

agm005253044

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,647.68

Å³

Cell a

9.2851

Cell b

9.3274

Cell c

22.0542

α angle

88.46

β angle

83.94

γ angle

60.21

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Bi13Pt3I7

26.00 · 56.5%

6.00 · 13.0%

14.00 · 30.4%

Energy & Stability

Energy above hull

0.0165

eV/atom

Formation energy

-0.2687

eV/atom

Corrected total energy

-171.4938

Raw total energy

-171.4938

Electronic Structure

Indirect band gap

0.0815

Direct band gap

0.1627

DOS at Fermi level

6.4328

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B7C13_5_spg2

Decomposition

Bi2Pt Bi BiI3

Computed at

2024-10-05 20:04:18

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: agm005253044).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005253044
data_agm005253044
_cell_length_a     9.28505
_cell_length_b     9.32737
_cell_length_c     22.05421
_cell_angle_alpha  88.46104
_cell_angle_beta   83.94100
_cell_angle_gamma  60.21367
_cell_volume       1647.68181
_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 0.27381 0.48219 0.62603 1.00000
  Bi2 Bi 0.72619 0.51781 0.37397 1.00000
  Bi3 Bi 0.93004 0.48110 0.62721 1.00000
  Bi4 Bi 0.06996 0.51890 0.37279 1.00000
  Bi5 Bi 0.49033 0.70153 0.62669 1.00000
  Bi6 Bi 0.50967 0.29847 0.37331 1.00000
  Bi7 Bi 0.10381 0.05595 0.78201 1.00000
  Bi8 Bi 0.89619 0.94405 0.21799 1.00000
  Bi9 Bi 0.49263 0.04424 0.62760 1.00000
  Bi10 Bi 0.50737 0.95576 0.37240 1.00000
  Bi11 Bi 0.23175 0.49186 0.78063 1.00000
  Bi12 Bi 0.76825 0.50814 0.21937 1.00000
  Bi13 Bi 0.93100 0.82493 0.62738 1.00000
  Bi14 Bi 0.06900 0.17507 0.37262 1.00000
  Bi15 Bi 0.44763 0.05640 0.78190 1.00000
  Bi16 Bi 0.55237 0.94360 0.21810 1.00000
  Bi17 Bi 0.14770 0.04329 0.62684 1.00000
  Bi18 Bi 0.85230 0.95671 0.37316 1.00000
  Bi19 Bi 0.88821 0.83099 0.78395 1.00000
  Bi20 Bi 0.11179 0.16901 0.21605 1.00000
  Bi21 Bi 0.44626 0.71480 0.78126 1.00000
  Bi22 Bi 0.55374 0.28520 0.21874 1.00000
  Bi23 Bi 0.88563 0.49144 0.78046 1.00000
  Bi24 Bi 0.11437 0.50856 0.21954 1.00000
  Bi25 Bi 0.75045 0.00196 0.99445 1.00000
  Bi26 Bi 0.24955 0.99804 0.00555 1.00000
  Pt1 Pt 0.18753 0.76928 0.70512 1.00000
  Pt2 Pt 0.81247 0.23072 0.29488 1.00000
  Pt3 Pt 0.68920 0.76955 0.70556 1.00000
  Pt4 Pt 0.31080 0.23045 0.29444 1.00000
  Pt5 Pt 0.18918 0.26804 0.70565 1.00000
  Pt6 Pt 0.81082 0.73196 0.29435 1.00000
  I1 I 0.74962 0.74927 0.50061 1.00000
  I2 I 0.25038 0.25073 0.49939 1.00000
  I3 I 0.74896 0.24885 0.49746 1.00000
  I4 I 0.25104 0.75115 0.50254 1.00000
  I5 I 0.13014 0.28500 0.91395 1.00000
  I6 I 0.86986 0.71500 0.08605 1.00000
  I7 I 0.69196 0.26868 0.69200 1.00000
  I8 I 0.30804 0.73132 0.30800 1.00000
  I9 I 0.12672 0.80213 0.93180 1.00000
  I10 I 0.87328 0.19787 0.06820 1.00000
  I11 I 0.60500 0.80263 0.93138 1.00000
  I12 I 0.39500 0.19737 0.06862 1.00000
  I13 I 0.66038 0.23541 0.88756 1.00000
  I14 I 0.33962 0.76459 0.11244 1.00000

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