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Y2B2Os2C

Alexandria ALEX

Alex-ID: agm004544982 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Y2B2Os2C
Alex-ID
agm004544982
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.58
ų
Cell a
3.7003
Å
Cell b
5.7262
Å
Cell c
5.8164
Å
α angle
70.02
°
β angle
71.45
°
γ angle
71.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2B2Os2C
Y
2.00 · 28.6%
B
2.00 · 28.6%
Os
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4772
eV/atom
Corrected total energy
-61.3046
eV
Raw total energy
-61.3046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
3.2374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

Y2B2Os2C

Computed at

2022-06-21 23:57:16.200787

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: agm004544982).

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 agm004544982
data_agm004544982
_cell_length_a     3.70030
_cell_length_b     5.72619
_cell_length_c     5.81638
_cell_angle_alpha  70.01862
_cell_angle_beta   71.45239
_cell_angle_gamma  71.14931
_cell_volume       106.57991
_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
  Y1 Y 0.56643 0.18789 0.67926 1.00000
  Y2 Y 0.43357 0.81211 0.32074 1.00000
  B1 B 0.18287 0.37854 0.25572 1.00000
  B2 B 0.81713 0.62146 0.74428 1.00000
  Os1 Os 0.20618 0.69162 0.89602 1.00000
  Os2 Os 0.79382 0.30838 0.10398 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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