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Ca2Os

Alexandria ALEX

Alex-ID: agm005482704 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Os
Alex-ID
agm005482704
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.08
ų
Cell a
6.0294
Å
Cell b
6.0294
Å
Cell c
8.0969
Å
α angle
76.00
°
β angle
76.00
°
γ angle
40.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Os
Ca
4.00 · 66.7%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3108
eV/atom
Formation energy
0.3108
eV/atom
Corrected total energy
-28.6030
eV
Raw total energy
-28.6030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
4.9395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2549_spg8

Decomposition

Os Ca

Computed at

2023-03-19 06:26:10.588495

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: agm005482704).

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 agm005482704
data_agm005482704
_cell_length_a     6.02945
_cell_length_b     6.02945
_cell_length_c     8.09692
_cell_angle_alpha  75.99544
_cell_angle_beta   75.99544
_cell_angle_gamma  40.06606
_cell_volume       183.07583
_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 0.30458 0.30458 0.79026 1.00000
  Ca2 Ca 0.69542 0.69542 0.20974 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Ca4 Ca 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.28707 0.28707 0.43496 1.00000
  Os2 Os 0.71293 0.71293 0.56504 1.00000
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