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CaOs

Alexandria ALEX

Alex-ID: agm004448481 · Space group: P6_3/m (#176)

Basic Information

Formula
CaOs
Alex-ID
agm004448481
Elements
2
Sites
12
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
488.44
ų
Cell a
11.9690
Å
Cell b
11.9690
Å
Cell c
3.9370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaOs
Ca
6.00 · 50.0%
Os
6.00 · 50.0%

Energy & Stability

Energy above hull
0.7942
eV/atom
Formation energy
0.7942
eV/atom
Corrected total energy
-69.8605
eV
Raw total energy
-69.8605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1238
eV
DOS at Fermi level
15.1860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2370_spg194

Decomposition

Os Ca

Computed at

2022-05-29 15:19:29.935722

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: agm004448481).

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 agm004448481
data_agm004448481
_cell_length_a     11.96900
_cell_length_b     11.96900
_cell_length_c     3.93703
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       488.44435
_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 0.73966 0.18588 0.25000 1.00000
  Ca2 Ca 0.55378 0.73966 0.75000 1.00000
  Ca3 Ca 0.81412 0.55378 0.25000 1.00000
  Ca4 Ca 0.26034 0.81412 0.75000 1.00000
  Ca5 Ca 0.44622 0.26034 0.25000 1.00000
  Ca6 Ca 0.18588 0.44622 0.75000 1.00000
  Os1 Os 0.98102 0.44121 0.25000 1.00000
  Os2 Os 0.53981 0.98102 0.75000 1.00000
  Os3 Os 0.55879 0.53981 0.25000 1.00000
  Os4 Os 0.01898 0.55879 0.75000 1.00000
  Os5 Os 0.46019 0.01898 0.25000 1.00000
  Os6 Os 0.44121 0.46019 0.75000 1.00000
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