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CaOs2

Alexandria ALEX

Alex-ID: agm005482702 · Space group: Cmcm (#63)

Basic Information

Formula
CaOs2
Alex-ID
agm005482702
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
104.97
ų
Cell a
7.9877
Å
Cell b
7.9877
Å
Cell c
2.8430
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaOs2
Ca
2.00 · 33.3%
Os
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5302
eV/atom
Formation energy
0.5302
eV/atom
Corrected total energy
-45.7421
eV
Raw total energy
-45.7421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
4.8039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1315_spg6

Decomposition

Os Ca

Computed at

2023-03-19 06:56:26.380692

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: agm005482702).

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 agm005482702
data_agm005482702
_cell_length_a     7.98766
_cell_length_b     7.98766
_cell_length_c     2.84300
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.64269
_cell_volume       104.96636
_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
  Ca1 Ca 0.90104 0.09896 0.75000 1.00000
  Ca2 Ca 0.09896 0.90104 0.25000 1.00000
  Os1 Os 0.57485 0.42515 0.75000 1.00000
  Os2 Os 0.42515 0.57485 0.25000 1.00000
  Os3 Os 0.27783 0.72217 0.75000 1.00000
  Os4 Os 0.72217 0.27783 0.25000 1.00000
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