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EuYCuSe3

Alexandria ALEX

Alex-ID: agm078153751 · Space group: P2_1/m (#11)

Basic Information

Formula
EuYCuSe3
Alex-ID
agm078153751
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
300.24
ų
Cell a
8.4639
Å
Cell b
4.0533
Å
Cell c
8.9846
Å
α angle
90.00
°
β angle
103.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuYCuSe3
Eu
2.00 · 16.7%
Y
2.00 · 16.7%
Cu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.5179
eV/atom
Corrected total energy
-80.9538
eV
Raw total energy
-80.9538
eV

Electronic Structure

Indirect band gap
0.0119
eV
Direct band gap
0.0176
eV
DOS at Fermi level
43.5920
Total magnetisation
13.9433
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

EuYCuSe3

Computed at

2025-01-09 07:25:58

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: agm078153751).

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 agm078153751
data_agm078153751
_cell_length_a     8.46394
_cell_length_b     4.05333
_cell_length_c     8.98457
_cell_angle_alpha  90.00000
_cell_angle_beta   103.07720
_cell_angle_gamma  90.00000
_cell_volume       300.24078
_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 0.31582 0.75000 0.26147 1.00000
  Eu2 Eu 0.68418 0.25000 0.73853 1.00000
  Y1 Y 0.17306 0.25000 0.66697 1.00000
  Y2 Y 0.82694 0.75000 0.33303 1.00000
  Cu1 Cu 0.42004 0.75000 0.91748 1.00000
  Cu2 Cu 0.57996 0.25000 0.08252 1.00000
  Se1 Se 0.40285 0.75000 0.63600 1.00000
  Se2 Se 0.59715 0.25000 0.36400 1.00000
  Se3 Se 0.27408 0.25000 0.99025 1.00000
  Se4 Se 0.72592 0.75000 0.00975 1.00000
  Se5 Se 0.06815 0.25000 0.33423 1.00000
  Se6 Se 0.93185 0.75000 0.66577 1.00000
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