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Ac6Cu2OsI3

Alexandria ALEX

Alex-ID: agm044124537 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Cu2OsI3
Alex-ID
agm044124537
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
444.70
ų
Cell a
7.7054
Å
Cell b
7.7054
Å
Cell c
9.0191
Å
α angle
81.81
°
β angle
81.81
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Cu2OsI3
Ac
6.00 · 50.0%
Cu
2.00 · 16.7%
Os
1.00 · 8.3%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.6197
eV/atom
Corrected total energy
-56.2869
eV
Raw total energy
-56.2869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ac3OsI3 Ac6Os2I3 Ac Ac2Cu2I

Computed at

2024-11-01 17:47:17.033304

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: agm044124537).

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 agm044124537
data_agm044124537
_cell_length_a     7.70542
_cell_length_b     7.70542
_cell_length_c     9.01913
_cell_angle_alpha  81.80683
_cell_angle_beta   81.80683
_cell_angle_gamma  119.96465
_cell_volume       444.69702
_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 0.61802 0.93741 0.18768 1.00000
  Ac2 Ac 0.74335 0.74335 0.81197 1.00000
  Ac3 Ac 0.38198 0.06259 0.81232 1.00000
  Ac4 Ac 0.93741 0.61802 0.18768 1.00000
  Ac5 Ac 0.25665 0.25665 0.18803 1.00000
  Ac6 Ac 0.06259 0.38198 0.81232 1.00000
  Cu1 Cu 0.66659 0.33341 0.00000 1.00000
  Cu2 Cu 0.33341 0.66659 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  I1 I 0.83332 0.16668 0.50000 1.00000
  I2 I 0.16668 0.83332 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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