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Ac6IrPt2Cl3

Alexandria ALEX

Alex-ID: agm045159666 · Space group: C2/m (#12)

Basic Information

Formula
Ac6IrPt2Cl3
Alex-ID
agm045159666
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.40
ų
Cell a
7.6333
Å
Cell b
7.6333
Å
Cell c
8.3361
Å
α angle
81.21
°
β angle
98.79
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6IrPt2Cl3
Ac
6.00 · 50.0%
Ir
1.00 · 8.3%
Pt
2.00 · 16.7%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.5381
eV/atom
Corrected total energy
-67.9068
eV
Raw total energy
-67.9068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
7.8087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ac7Pt3 Ac6Ir2PtCl3 Ac3Pt2 AcCl3

Computed at

2025-01-20 15:08:14

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: agm045159666).

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 agm045159666
data_agm045159666
_cell_length_a     7.63329
_cell_length_b     7.63329
_cell_length_c     8.33615
_cell_angle_alpha  81.21045
_cell_angle_beta   98.78955
_cell_angle_gamma  59.97451
_cell_volume       400.40470
_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 0.39401 0.93222 0.70318 1.00000
  Ac2 Ac 0.25837 0.74163 0.29650 1.00000
  Ac3 Ac 0.60599 0.06778 0.29682 1.00000
  Ac4 Ac 0.06778 0.60599 0.70318 1.00000
  Ac5 Ac 0.74163 0.25837 0.70350 1.00000
  Ac6 Ac 0.93222 0.39401 0.29682 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33314 0.33314 0.50000 1.00000
  Pt2 Pt 0.66686 0.66686 0.50000 1.00000
  Cl1 Cl 0.16171 0.16171 0.00000 1.00000
  Cl2 Cl 0.83829 0.83829 0.00000 1.00000
  Cl3 Cl 0.50000 0.50000 0.00000 1.00000
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