Navigation

HEAS Data Platform · Materials Science Database

Y6H2C2O

Alexandria ALEX

Alex-ID: agm006462467 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Y6H2C2O
Alex-ID
agm006462467
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.25
ų
Cell a
6.1688
Å
Cell b
6.1688
Å
Cell c
6.1772
Å
α angle
80.23
°
β angle
80.23
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6H2C2O
Y
6.00 · 54.5%
H
2.00 · 18.2%
C
2.00 · 18.2%
O
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.9413
eV/atom
Corrected total energy
-79.0181
eV
Raw total energy
-78.3158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.2742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_245_spg12

Decomposition

Y2C Y3CO2 YH2 Y

Computed at

2024-02-26 18:18:49

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: agm006462467).

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 agm006462467
data_agm006462467
_cell_length_a     6.16879
_cell_length_b     6.16879
_cell_length_c     6.17724
_cell_angle_alpha  80.23187
_cell_angle_beta   80.23187
_cell_angle_gamma  120.10886
_cell_volume       191.24559
_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 0.74429 0.74429 0.27010 1.00000
  Y2 Y 0.41236 0.07864 0.26875 1.00000
  Y3 Y 0.25571 0.25571 0.72990 1.00000
  Y4 Y 0.07864 0.41236 0.26875 1.00000
  Y5 Y 0.58764 0.92136 0.73125 1.00000
  Y6 Y 0.92136 0.58764 0.73125 1.00000
  H1 H 0.17257 0.82743 0.00000 1.00000
  H2 H 0.82743 0.17257 0.00000 1.00000
  C1 C 0.66649 0.33351 0.50000 1.00000
  C2 C 0.33351 0.66649 0.50000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
Get direct link