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Ac6CdOs2

Alexandria ALEX

Alex-ID: agm005663082 · Space group: Immm (#71)

Basic Information

Formula
Ac6CdOs2
Alex-ID
agm005663082
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
612.81
ų
Cell a
9.2779
Å
Cell b
9.2779
Å
Cell c
9.2779
Å
α angle
106.21
°
β angle
109.56
°
γ angle
112.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6CdOs2
Ac
12.00 · 66.7%
Cd
2.00 · 11.1%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.0915
eV/atom
Corrected total energy
-97.7141
eV
Raw total energy
-97.7141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
16.4518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Ac4CdOs Os Ac3Os

Computed at

2023-07-06 17:26:55.192470

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: agm005663082).

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 agm005663082
data_agm005663082
_cell_length_a     9.27789
_cell_length_b     9.27785
_cell_length_c     9.27791
_cell_angle_alpha  106.21244
_cell_angle_beta   109.55840
_cell_angle_gamma  112.70825
_cell_volume       612.81069
_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 0.53729 0.71879 0.81850 1.00000
  Ac2 Ac 0.46271 0.28121 0.18150 1.00000
  Ac3 Ac 0.09970 0.28121 0.81849 1.00000
  Ac4 Ac 0.90030 0.71879 0.18151 1.00000
  Ac5 Ac 0.79705 0.76521 0.56226 1.00000
  Ac6 Ac 0.20295 0.23479 0.43774 1.00000
  Ac7 Ac 0.20295 0.76521 0.96816 1.00000
  Ac8 Ac 0.79705 0.23479 0.03184 1.00000
  Ac9 Ac 0.68242 0.35354 0.67112 1.00000
  Ac10 Ac 0.31758 0.64646 0.32888 1.00000
  Ac11 Ac 0.31758 0.98870 0.67112 1.00000
  Ac12 Ac 0.68242 0.01130 0.32888 1.00000
  Cd1 Cd 1.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.38750 0.88749 1.00000
  Os2 Os 0.50000 0.61250 0.11251 1.00000
  Os3 Os 0.67023 0.00000 0.67023 1.00000
  Os4 Os 0.32977 1.00000 0.32977 1.00000
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