Y2Co(Se2O7)2

Alexandria ALEX

Alex-ID: agm010689264 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Y2Co(Se2O7)2

Alex-ID

agm010689264

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

309.24

Å³

Cell a

5.3437

Cell b

7.8673

Cell c

8.4190

α angle

113.87

β angle

105.70

γ angle

89.90

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Y2Co(Se2O7)2

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0103

eV/atom

Formation energy

-1.9544

eV/atom

Corrected total energy

-144.4688

Raw total energy

-132.7628

Electronic Structure

Indirect band gap

3.0266

Direct band gap

3.0407

DOS at Fermi level

0.0000

Total magnetisation

3.0114

μB

Additional Information

Prototype ID

AB2C4D14_48_spg2

Decomposition

CoSeO4 Y2Se3O10

Computed at

2024-12-19 15:23:31

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: agm010689264).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010689264
data_agm010689264
_cell_length_a     5.34370
_cell_length_b     7.86729
_cell_length_c     8.41900
_cell_angle_alpha  113.87388
_cell_angle_beta   105.69926
_cell_angle_gamma  89.89805
_cell_volume       309.23844
_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 0.10785 0.25371 0.98268 1.00000
  Y2 Y 0.89215 0.74629 0.01732 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.56502 0.26428 0.69734 1.00000
  Se2 Se 0.43498 0.73572 0.30266 1.00000
  Se3 Se 0.78881 0.24997 0.25350 1.00000
  Se4 Se 0.21119 0.75003 0.74650 1.00000
  O1 O 0.99066 0.41318 0.25721 1.00000
  O2 O 0.00934 0.58682 0.74279 1.00000
  O3 O 0.88401 0.21904 0.44429 1.00000
  O4 O 0.11599 0.78096 0.55571 1.00000
  O5 O 0.48353 0.30390 0.22200 1.00000
  O6 O 0.51647 0.69610 0.77800 1.00000
  O7 O 0.81540 0.06202 0.06831 1.00000
  O8 O 0.18460 0.93798 0.93169 1.00000
  O9 O 0.74904 0.42283 0.91363 1.00000
  O10 O 0.25096 0.57717 0.08637 1.00000
  O11 O 0.30345 0.18545 0.74654 1.00000
  O12 O 0.69655 0.81455 0.25346 1.00000
  O13 O 0.77332 0.09095 0.69162 1.00000
  O14 O 0.22668 0.90905 0.30838 1.00000

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