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Ac12Os2Rh5

Alexandria ALEX

Alex-ID: agm005669285 · Space group: C2/m (#12)

Basic Information

Formula
Ac12Os2Rh5
Alex-ID
agm005669285
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
652.79
ų
Cell a
8.1105
Å
Cell b
8.9770
Å
Cell c
10.4963
Å
α angle
104.92
°
β angle
90.00
°
γ angle
116.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Os2Rh5
Ac
12.00 · 63.2%
Os
2.00 · 10.5%
Rh
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1044
eV/atom
Formation energy
-0.3474
eV/atom
Corrected total energy
-115.1184
eV
Raw total energy
-115.1184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_116_spg12

Decomposition

Ac8OsRh3 Ac2Rh Os

Computed at

2023-06-26 07:37:33.123436

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: agm005669285).

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 agm005669285
data_agm005669285
_cell_length_a     8.11047
_cell_length_b     8.97700
_cell_length_c     10.49629
_cell_angle_alpha  104.91776
_cell_angle_beta   90.00000
_cell_angle_gamma  116.85513
_cell_volume       652.79054
_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 0.92949 0.85899 0.17817 1.00000
  Ac2 Ac 0.06856 0.63184 0.85347 1.00000
  Ac3 Ac 0.56328 0.63184 0.85347 1.00000
  Ac4 Ac 0.11785 0.73821 0.48974 1.00000
  Ac5 Ac 0.62036 0.73821 0.48974 1.00000
  Ac6 Ac 0.53062 0.06123 0.83409 1.00000
  Ac7 Ac 0.46938 0.93877 0.16591 1.00000
  Ac8 Ac 0.88215 0.26179 0.51026 1.00000
  Ac9 Ac 0.37964 0.26179 0.51026 1.00000
  Ac10 Ac 0.93144 0.36816 0.14653 1.00000
  Ac11 Ac 0.43672 0.36816 0.14653 1.00000
  Ac12 Ac 0.07051 0.14101 0.82183 1.00000
  Os1 Os 0.79600 0.00000 0.00000 1.00000
  Os2 Os 0.20400 1.00000 1.00000 1.00000
  Rh1 Rh 0.28744 0.57489 0.61517 1.00000
  Rh2 Rh 0.27450 0.54900 0.03742 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.72550 0.45100 0.96258 1.00000
  Rh5 Rh 0.71256 0.42511 0.38483 1.00000
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