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Y(CoO2)2

Alexandria ALEX

Alex-ID: agm005236286 · Space group: Imma (#74)

Basic Information

Formula
Y(CoO2)2
Alex-ID
agm005236286
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
173.48
ų
Cell a
6.2287
Å
Cell b
6.2287
Å
Cell c
6.2287
Å
α angle
120.90
°
β angle
116.77
°
γ angle
92.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(CoO2)2
Y
2.00 · 14.3%
Co
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1910
eV/atom
Formation energy
-2.1114
eV/atom
Corrected total energy
-110.6463
eV
Raw total energy
-97.5319
eV

Electronic Structure

Indirect band gap
0.6764
eV
Direct band gap
0.6800
eV
DOS at Fermi level
-0.1129
Total magnetisation
14.0042
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

CoO Y2O3 Co3O4

Computed at

2023-05-06 18:38:03.505450

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: agm005236286).

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 agm005236286
data_agm005236286
_cell_length_a     6.22865
_cell_length_b     6.22865
_cell_length_c     6.22865
_cell_angle_alpha  120.90360
_cell_angle_beta   116.77285
_cell_angle_gamma  92.06024
_cell_volume       173.47930
_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 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.62187 0.37187 0.25000 1.00000
  Co2 Co 0.37813 0.62813 0.75000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  Co4 Co 0.00000 0.50000 0.00000 1.00000
  O1 O 0.74449 0.73779 0.00669 1.00000
  O2 O 0.23110 0.73779 0.49331 1.00000
  O3 O 0.24512 0.74567 0.00055 1.00000
  O4 O 0.25551 0.26221 0.99331 1.00000
  O5 O 0.75488 0.75542 0.50055 1.00000
  O6 O 0.76890 0.26221 0.50669 1.00000
  O7 O 0.24512 0.24458 0.49945 1.00000
  O8 O 0.75488 0.25433 0.99945 1.00000
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