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Eu2CuSe2O

Alexandria ALEX

Alex-ID: agm005478989 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Eu2CuSe2O
Alex-ID
agm005478989
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
233.10
ų
Cell a
4.0504
Å
Cell b
4.0504
Å
Cell c
14.2086
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu2CuSe2O
Eu
2.00 · 33.3%
Cu
1.00 · 16.7%
Se
2.00 · 33.3%
O
1.00 · 16.7%

Energy & Stability

Energy above hull
1.2567
eV/atom
Formation energy
-0.6046
eV/atom
Corrected total energy
-40.2760
eV
Raw total energy
-39.5737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9189
Total magnetisation
13.6790
μB

Additional Information

Prototype ID

ABC2D2_202_spg123

Decomposition

EuCuSeO EuSe

Computed at

2023-03-21 17:08:07.166097

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: agm005478989).

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 agm005478989
data_agm005478989
_cell_length_a     4.05037
_cell_length_b     4.05037
_cell_length_c     14.20862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.09951
_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 0.50000 0.50000 0.64769 1.00000
  Eu2 Eu 0.50000 0.50000 0.35231 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.15522 1.00000
  Se2 Se 0.50000 0.50000 0.84478 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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