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Ca3OsC2

Alexandria ALEX

Alex-ID: agm005676509 · Space group: Cmcm (#63)

Basic Information

Formula
Ca3OsC2
Alex-ID
agm005676509
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
223.98
ų
Cell a
5.9279
Å
Cell b
5.9279
Å
Cell c
6.4740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3OsC2
Ca
6.00 · 50.0%
Os
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
0.1070
eV/atom
Corrected total energy
-70.0839
eV
Raw total energy
-70.0839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
4.6642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2202_spg63

Decomposition

Ca2OsC2 Ca

Computed at

2023-08-07 08:08:11.689670

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: agm005676509).

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 agm005676509
data_agm005676509
_cell_length_a     5.92787
_cell_length_b     5.92787
_cell_length_c     6.47395
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.07514
_cell_volume       223.98411
_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 0.75272 0.75272 0.75000 1.00000
  Ca2 Ca 0.24728 0.24728 0.25000 1.00000
  Ca3 Ca 0.28338 0.71662 0.50000 1.00000
  Ca4 Ca 0.28338 0.71662 0.00000 1.00000
  Ca5 Ca 0.71662 0.28338 0.50000 1.00000
  Ca6 Ca 0.71662 0.28338 0.00000 1.00000
  Os1 Os 0.84521 0.84521 0.25000 1.00000
  Os2 Os 0.15479 0.15479 0.75000 1.00000
  C1 C 0.59327 0.59327 0.25000 1.00000
  C2 C 0.40673 0.40673 0.75000 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  C4 C 0.00000 0.00000 0.00000 1.00000
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