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Ac3PtI3

Alexandria ALEX

Alex-ID: agm044139727 · Space group: P2_1/m (#11)

Basic Information

Formula
Ac3PtI3
Alex-ID
agm044139727
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
594.12
ų
Cell a
10.0068
Å
Cell b
4.4151
Å
Cell c
13.4570
Å
α angle
90.00
°
β angle
92.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3PtI3
Ac
6.00 · 42.9%
Pt
2.00 · 14.3%
I
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-1.2755
eV/atom
Corrected total energy
-63.9843
eV
Raw total energy
-63.9843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1749
eV
DOS at Fermi level
9.5566
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C3_119_spg176

Decomposition

Ac2PtI Ac AcI3

Computed at

2025-02-26 21:30:38

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: agm044139727).

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 agm044139727
data_agm044139727
_cell_length_a     10.00680
_cell_length_b     4.41508
_cell_length_c     13.45705
_cell_angle_alpha  90.00000
_cell_angle_beta   92.16934
_cell_angle_gamma  90.00000
_cell_volume       594.11789
_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
  Ac1 Ac 0.17705 0.25000 0.37428 1.00000
  Ac2 Ac 0.82295 0.75000 0.62572 1.00000
  Ac3 Ac 0.58510 0.25000 0.38996 1.00000
  Ac4 Ac 0.41490 0.75000 0.61004 1.00000
  Ac5 Ac 0.63015 0.25000 0.84902 1.00000
  Ac6 Ac 0.36985 0.75000 0.15098 1.00000
  Pt1 Pt 0.62181 0.25000 0.62480 1.00000
  Pt2 Pt 0.37819 0.75000 0.37520 1.00000
  I1 I 0.11707 0.25000 0.62964 1.00000
  I2 I 0.88293 0.75000 0.37036 1.00000
  I3 I 0.63025 0.25000 0.11333 1.00000
  I4 I 0.36975 0.75000 0.88667 1.00000
  I5 I 0.11037 0.25000 0.11954 1.00000
  I6 I 0.88963 0.75000 0.88046 1.00000
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