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Ac2CdOsO8

Alexandria ALEX

Alex-ID: agm004900367 · Space group: P-1 (#2)

Basic Information

Formula
Ac2CdOsO8
Alex-ID
agm004900367
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
193.86
ų
Cell a
4.8297
Å
Cell b
5.1814
Å
Cell c
7.7928
Å
α angle
86.74
°
β angle
87.61
°
γ angle
94.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CdOsO8
Ac
2.00 · 16.7%
Cd
1.00 · 8.3%
Os
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-2.4255
eV/atom
Corrected total energy
-89.1415
eV
Raw total energy
-83.5232
eV

Electronic Structure

Indirect band gap
1.0934
eV
Direct band gap
1.1302
eV
DOS at Fermi level
-0.0149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_556_spg2

Decomposition

AcO2 Ac2OsO6 OsO4 CdO

Computed at

2023-01-01 22:23:27.034250

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: agm004900367).

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 agm004900367
data_agm004900367
_cell_length_a     4.82970
_cell_length_b     5.18144
_cell_length_c     7.79281
_cell_angle_alpha  86.74036
_cell_angle_beta   87.61028
_cell_angle_gamma  94.61812
_cell_volume       193.85574
_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 0.41542 0.47363 0.75142 1.00000
  Ac2 Ac 0.58458 0.52637 0.24858 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.13500 0.73994 0.14565 1.00000
  O2 O 0.70505 0.76476 0.95296 1.00000
  O3 O 0.79415 0.09572 0.19510 1.00000
  O4 O 0.86500 0.26006 0.85435 1.00000
  O5 O 0.29495 0.23524 0.04704 1.00000
  O6 O 0.20585 0.90428 0.80490 1.00000
  O7 O 0.71317 0.68984 0.52390 1.00000
  O8 O 0.28683 0.31016 0.47610 1.00000
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