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HPtI3

Alexandria ALEX

Alex-ID: agm071241015 · Space group: P2_1 (#4)

Basic Information

Formula
HPtI3
Alex-ID
agm071241015
Elements
3
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
669.56
ų
Cell a
4.5076
Å
Cell b
11.7070
Å
Cell c
12.6902
Å
α angle
90.01
°
β angle
90.05
°
γ angle
91.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HPtI3
H
4.00 · 20.0%
Pt
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.1164
eV/atom
Corrected total energy
-58.2397
eV
Raw total energy
-58.2397
eV

Electronic Structure

Indirect band gap
0.8658
eV
Direct band gap
0.8714
eV
DOS at Fermi level
-0.1726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7386_spg62

Decomposition

Pt3I8 PtI4 H6I

Computed at

2025-03-05 05:10:27

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: agm071241015).

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 agm071241015
data_agm071241015
_cell_length_a     4.50765
_cell_length_b     11.70700
_cell_length_c     12.69017
_cell_angle_alpha  90.01317
_cell_angle_beta   90.05319
_cell_angle_gamma  91.04726
_cell_volume       669.56098
_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
  H1 H 0.63623 0.30667 0.82900 1.00000
  H2 H 0.84570 0.80920 0.17088 1.00000
  H3 H 0.36455 0.19325 0.32894 1.00000
  H4 H 0.15375 0.69078 0.67126 1.00000
  Pt1 Pt 0.13046 0.89567 0.15529 1.00000
  Pt2 Pt 0.35966 0.39320 0.84464 1.00000
  Pt3 Pt 0.86896 0.60435 0.65541 1.00000
  Pt4 Pt 0.64101 0.10669 0.34462 1.00000
  I1 I 0.27324 0.43984 0.63894 1.00000
  I2 I 0.22253 0.94196 0.36116 1.00000
  I3 I 0.72628 0.06014 0.13890 1.00000
  I4 I 0.77786 0.55801 0.86120 1.00000
  I5 I 0.40241 0.36806 0.05106 1.00000
  I6 I 0.91659 0.62925 0.44907 1.00000
  I7 I 0.08162 0.87102 0.94893 1.00000
  I8 I 0.59914 0.13209 0.55104 1.00000
  I9 I 0.54751 0.79125 0.66950 1.00000
  I10 I 0.45189 0.70875 0.16905 1.00000
  I11 I 0.01964 0.20647 0.83067 1.00000
  I12 I 0.98098 0.29338 0.33044 1.00000
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