Eu(YSe2)2

Alexandria ALEX

Alex-ID: agm005243902 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Eu(YSe2)2

Alex-ID

agm005243902

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

774.62

Å³

Cell a

4.1342

Cell b

12.5421

Cell c

14.9393

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Eu(YSe2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.9393

eV/atom

Corrected total energy

-202.9530

Raw total energy

-202.9530

Electronic Structure

Indirect band gap

0.1256

Direct band gap

0.1256

DOS at Fermi level

75.7229

Total magnetisation

27.9958

μB

Additional Information

Prototype ID

AB2C4_624_spg62

Decomposition

Eu(YSe2)2

Computed at

2023-05-12 07:04:43.700427

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: agm005243902).

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 agm005243902
data_agm005243902
_cell_length_a     4.13418
_cell_length_b     12.54208
_cell_length_c     14.93930
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       774.62104
_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
  Eu1 Eu 0.75000 0.24126 0.66546 1.00000
  Eu2 Eu 0.75000 0.74126 0.83454 1.00000
  Eu3 Eu 0.25000 0.75874 0.33454 1.00000
  Eu4 Eu 0.25000 0.25874 0.16546 1.00000
  Y1 Y 0.75000 0.56356 0.61106 1.00000
  Y2 Y 0.75000 0.06356 0.88894 1.00000
  Y3 Y 0.25000 0.43644 0.38894 1.00000
  Y4 Y 0.25000 0.93644 0.11106 1.00000
  Y5 Y 0.75000 0.58405 0.09729 1.00000
  Y6 Y 0.75000 0.08405 0.40271 1.00000
  Y7 Y 0.25000 0.41595 0.90271 1.00000
  Y8 Y 0.25000 0.91595 0.59729 1.00000
  Se1 Se 0.75000 0.79456 0.17722 1.00000
  Se2 Se 0.75000 0.29456 0.32278 1.00000
  Se3 Se 0.25000 0.20544 0.82278 1.00000
  Se4 Se 0.25000 0.70544 0.67722 1.00000
  Se5 Se 0.75000 0.86763 0.46767 1.00000
  Se6 Se 0.75000 0.36763 0.03233 1.00000
  Se7 Se 0.25000 0.13237 0.53233 1.00000
  Se8 Se 0.25000 0.63237 0.96767 1.00000
  Se9 Se 0.75000 0.97234 0.71543 1.00000
  Se10 Se 0.75000 0.47234 0.78457 1.00000
  Se11 Se 0.25000 0.02766 0.28457 1.00000
  Se12 Se 0.25000 0.52766 0.21543 1.00000
  Se13 Se 0.75000 0.59192 0.42140 1.00000
  Se14 Se 0.75000 0.09192 0.07860 1.00000
  Se15 Se 0.25000 0.40808 0.57860 1.00000
  Se16 Se 0.25000 0.90808 0.92140 1.00000

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