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Y2CO5

Alexandria ALEX

Alex-ID: agm077679263 · Space group: Cmcm (#63)

Basic Information

Formula
Y2CO5
Alex-ID
agm077679263
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
199.89
ų
Cell a
3.9454
Å
Cell b
3.9454
Å
Cell c
15.1954
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2CO5
Y
4.00 · 25.0%
C
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2391
eV/atom
Corrected total energy
-145.7079
eV
Raw total energy
-138.6850
eV

Electronic Structure

Indirect band gap
4.3164
eV
Direct band gap
4.3304
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_131_spg63

Decomposition

Y2CO5

Computed at

2025-01-09 01:09:47

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: agm077679263).

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 agm077679263
data_agm077679263
_cell_length_a     3.94537
_cell_length_b     3.94537
_cell_length_c     15.19536
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.31859
_cell_volume       199.88865
_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 0.83474 0.16526 0.09305 1.00000
  Y2 Y 0.16526 0.83474 0.90695 1.00000
  Y3 Y 0.83474 0.16526 0.40695 1.00000
  Y4 Y 0.16526 0.83474 0.59305 1.00000
  C1 C 0.57089 0.42911 0.25000 1.00000
  C2 C 0.42911 0.57089 0.75000 1.00000
  O1 O 0.48286 0.51714 0.17428 1.00000
  O2 O 0.51714 0.48286 0.82572 1.00000
  O3 O 0.48286 0.51714 0.32572 1.00000
  O4 O 0.51714 0.48286 0.67428 1.00000
  O5 O 0.16328 0.83672 0.05754 1.00000
  O6 O 0.83672 0.16328 0.94246 1.00000
  O7 O 0.16328 0.83672 0.44246 1.00000
  O8 O 0.83672 0.16328 0.55754 1.00000
  O9 O 0.75607 0.24393 0.25000 1.00000
  O10 O 0.24393 0.75607 0.75000 1.00000
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