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Ac6Os(PtI)2

Alexandria ALEX

Alex-ID: agm004583136 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac6Os(PtI)2
Alex-ID
agm004583136
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
438.46
ų
Cell a
7.7230
Å
Cell b
7.7230
Å
Cell c
8.9104
Å
α angle
98.26
°
β angle
98.26
°
γ angle
120.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Os(PtI)2
Ac
6.00 · 54.5%
Os
1.00 · 9.1%
Pt
2.00 · 18.2%
I
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.8823
eV/atom
Corrected total energy
-60.8618
eV
Raw total energy
-60.8618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
6.1469
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ac3Pt2 Ac3Os Ac6OsPt2I3

Computed at

2022-06-23 19:30:01.225914

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: agm004583136).

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 agm004583136
data_agm004583136
_cell_length_a     7.72299
_cell_length_b     7.72299
_cell_length_c     8.91037
_cell_angle_alpha  98.25860
_cell_angle_beta   98.25860
_cell_angle_gamma  120.47151
_cell_volume       438.45798
_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 0.73666 0.73666 0.68613 1.00000
  Ac2 Ac 0.06460 0.38533 0.68550 1.00000
  Ac3 Ac 0.26334 0.26334 0.31387 1.00000
  Ac4 Ac 0.38533 0.06460 0.68550 1.00000
  Ac5 Ac 0.93540 0.61467 0.31450 1.00000
  Ac6 Ac 0.61467 0.93540 0.31450 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33151 0.66849 0.50000 1.00000
  Pt2 Pt 0.66849 0.33151 0.50000 1.00000
  I1 I 0.83408 0.16592 0.00000 1.00000
  I2 I 0.16592 0.83408 0.00000 1.00000
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