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Ac6PdRu2I3

Alexandria ALEX

Alex-ID: agm034149982 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac6PdRu2I3
Alex-ID
agm034149982
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
432.93
ų
Cell a
10.9608
Å
Cell b
10.9608
Å
Cell c
10.0515
Å
α angle
66.77
°
β angle
66.77
°
γ angle
23.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6PdRu2I3
Ac
6.00 · 50.0%
Pd
1.00 · 8.3%
Ru
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.8316
eV/atom
Corrected total energy
-63.0245
eV
Raw total energy
-63.0245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ac6PdRu2I3

Computed at

2024-09-25 03:13:44.206414

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: agm034149982).

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 agm034149982
data_agm034149982
_cell_length_a     10.96083
_cell_length_b     10.96083
_cell_length_c     10.05149
_cell_angle_alpha  66.77298
_cell_angle_beta   66.77298
_cell_angle_gamma  23.05600
_cell_volume       432.92835
_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 0.65730 0.65730 0.37330 1.00000
  Ac2 Ac 0.31790 0.31790 0.04642 1.00000
  Ac3 Ac 0.34270 0.34270 0.62670 1.00000
  Ac4 Ac 0.98070 0.98070 0.72505 1.00000
  Ac5 Ac 0.01930 0.01930 0.27495 1.00000
  Ac6 Ac 0.68210 0.68210 0.95358 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.16427 0.16427 0.17124 1.00000
  Ru2 Ru 0.83573 0.83573 0.82876 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.16639 0.16639 0.66850 1.00000
  I3 I 0.83361 0.83361 0.33150 1.00000
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