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Y2CoSe

Alexandria ALEX

Alex-ID: agm005754911 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Y2CoSe
Alex-ID
agm005754911
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
181.16
ų
Cell a
3.9831
Å
Cell b
4.0740
Å
Cell c
11.3480
Å
α angle
100.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2CoSe
Y
4.00 · 50.0%
Co
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.9723
eV/atom
Corrected total energy
-54.8595
eV
Raw total energy
-54.8595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
4.9046
Total magnetisation
1.1246
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

Y5Co2 Y2Co2Se Y6CoSe5

Computed at

2023-07-14 15:35:15.445418

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: agm005754911).

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 agm005754911
data_agm005754911
_cell_length_a     3.98313
_cell_length_b     4.07401
_cell_length_c     11.34801
_cell_angle_alpha  100.34083
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       181.15665
_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 0.75000 0.67468 0.34936 1.00000
  Y2 Y 0.25000 0.32532 0.65064 1.00000
  Y3 Y 0.75000 0.93570 0.87141 1.00000
  Y4 Y 0.25000 0.06430 0.12859 1.00000
  Co1 Co 0.25000 0.47438 0.94877 1.00000
  Co2 Co 0.75000 0.52562 0.05123 1.00000
  Se1 Se 0.25000 0.19388 0.38775 1.00000
  Se2 Se 0.75000 0.80612 0.61225 1.00000
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