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Ac6OsRh

Alexandria ALEX

Alex-ID: agm070146937 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ac6OsRh
Alex-ID
agm070146937
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
321.55
ų
Cell a
8.1588
Å
Cell b
8.1588
Å
Cell c
8.1588
Å
α angle
53.06
°
β angle
53.06
°
γ angle
53.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6OsRh
Ac
6.00 · 75.0%
Os
1.00 · 12.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-0.2303
eV/atom
Corrected total energy
-45.0742
eV
Raw total energy
-45.0742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_228_spg166

Decomposition

Ac4Os Ac2Rh

Computed at

2024-08-04 18:47:57.303956

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: agm070146937).

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 agm070146937
data_agm070146937
_cell_length_a     8.15878
_cell_length_b     8.15878
_cell_length_c     8.15878
_cell_angle_alpha  53.05750
_cell_angle_beta   53.05750
_cell_angle_gamma  53.05750
_cell_volume       321.54745
_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 0.91379 0.59003 0.24833 1.00000
  Ac2 Ac 0.24833 0.91379 0.59003 1.00000
  Ac3 Ac 0.40997 0.75167 0.08621 1.00000
  Ac4 Ac 0.75167 0.08621 0.40997 1.00000
  Ac5 Ac 0.08621 0.40997 0.75167 1.00000
  Ac6 Ac 0.59003 0.24833 0.91379 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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