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Ac6PdPt2I3

Alexandria ALEX

Alex-ID: agm036085826 · Space group: C2/m (#12)

Basic Information

Formula
Ac6PdPt2I3
Alex-ID
agm036085826
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
451.73
ų
Cell a
11.0288
Å
Cell b
11.0288
Å
Cell c
10.0792
Å
α angle
68.37
°
β angle
111.63
°
γ angle
156.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6PdPt2I3
Ac
6.00 · 50.0%
Pd
1.00 · 8.3%
Pt
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.1333
eV/atom
Corrected total energy
-60.2693
eV
Raw total energy
-60.2693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

Ac8Pd3PtI4 Ac2PtI

Computed at

2024-12-04 07:42:15

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: agm036085826).

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 agm036085826
data_agm036085826
_cell_length_a     11.02880
_cell_length_b     11.02880
_cell_length_c     10.07922
_cell_angle_alpha  68.36907
_cell_angle_beta   111.63093
_cell_angle_gamma  156.56402
_cell_volume       451.72850
_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 0.34617 0.65383 0.37832 1.00000
  Ac2 Ac 0.68064 0.31936 0.04537 1.00000
  Ac3 Ac 0.65383 0.34617 0.62168 1.00000
  Ac4 Ac 0.01463 0.98537 0.71558 1.00000
  Ac5 Ac 0.98537 0.01463 0.28442 1.00000
  Ac6 Ac 0.31936 0.68064 0.95463 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.83367 0.16633 0.16767 1.00000
  Pt2 Pt 0.16633 0.83367 0.83233 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.83394 0.16606 0.66755 1.00000
  I3 I 0.16606 0.83394 0.33245 1.00000
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