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Ac6OsRh2Br3

Alexandria ALEX

Alex-ID: agm036281171 · Space group: C2/m (#12)

Basic Information

Formula
Ac6OsRh2Br3
Alex-ID
agm036281171
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.27
ų
Cell a
10.5993
Å
Cell b
10.5993
Å
Cell c
9.6856
Å
α angle
68.56
°
β angle
111.44
°
γ angle
156.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6OsRh2Br3
Ac
6.00 · 50.0%
Os
1.00 · 8.3%
Rh
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.0254
eV/atom
Corrected total energy
-67.9069
eV
Raw total energy
-67.9069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ac6OsRh2Br3

Computed at

2024-12-05 00:06:26

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: agm036281171).

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 agm036281171
data_agm036281171
_cell_length_a     10.59932
_cell_length_b     10.59932
_cell_length_c     9.68564
_cell_angle_alpha  68.56296
_cell_angle_beta   111.43704
_cell_angle_gamma  156.39159
_cell_volume       404.26658
_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 0.34770 0.65230 0.38865 1.00000
  Ac2 Ac 0.67844 0.32156 0.05353 1.00000
  Ac3 Ac 0.65230 0.34770 0.61135 1.00000
  Ac4 Ac 0.01090 0.98910 0.71589 1.00000
  Ac5 Ac 0.98910 0.01090 0.28411 1.00000
  Ac6 Ac 0.32156 0.67844 0.94647 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.83151 0.16849 0.16253 1.00000
  Rh2 Rh 0.16849 0.83151 0.83747 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.83386 0.16614 0.66598 1.00000
  Br3 Br 0.16614 0.83386 0.33402 1.00000
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