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AcOs(CO4)2

Alexandria ALEX

Alex-ID: agm004874791 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcOs(CO4)2
Alex-ID
agm004874791
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.20
ų
Cell a
5.2730
Å
Cell b
4.6960
Å
Cell c
6.4500
Å
α angle
69.81
°
β angle
65.87
°
γ angle
55.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcOs(CO4)2
Ac
1.00 · 8.3%
Os
1.00 · 8.3%
C
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2563
eV/atom
Formation energy
-1.9035
eV/atom
Corrected total energy
-96.2933
eV
Raw total energy
-90.6750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
3.3917
Total magnetisation
1.0241
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

Ac(CO3)2 Ac4Os6O19 OsO4 CO2

Computed at

2022-12-19 08:02:16.575856

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: agm004874791).

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 agm004874791
data_agm004874791
_cell_length_a     5.27304
_cell_length_b     4.69601
_cell_length_c     6.45004
_cell_angle_alpha  69.81150
_cell_angle_beta   65.87301
_cell_angle_gamma  55.84470
_cell_volume       119.20126
_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 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  C1 C 0.26318 0.30752 0.16613 1.00000
  C2 C 0.73682 0.69248 0.83387 1.00000
  O1 O 0.93858 0.40873 0.71410 1.00000
  O2 O 0.70601 0.53291 0.05507 1.00000
  O3 O 0.06142 0.59127 0.28590 1.00000
  O4 O 0.29399 0.46709 0.94493 1.00000
  O5 O 0.55177 0.08523 0.23331 1.00000
  O6 O 0.44823 0.91477 0.76669 1.00000
  O7 O 0.12969 0.08523 0.23331 1.00000
  O8 O 0.87031 0.91477 0.76669 1.00000
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