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EuCuSeO

Alexandria ALEX

Alex-ID: agm003264124 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
EuCuSeO
Alex-ID
agm003264124
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
145.70
ų
Cell a
4.0197
Å
Cell b
4.0197
Å
Cell c
9.0174
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuCuSeO
Eu
2.00 · 25.0%
Cu
2.00 · 25.0%
Se
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7904
eV/atom
Corrected total energy
-59.9623
eV
Raw total energy
-58.5578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
12.9074
Total magnetisation
12.4294
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

EuCuSeO

Computed at

2021-12-03 09:22:49.606404

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: agm003264124).

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 agm003264124
data_agm003264124
_cell_length_a     4.01967
_cell_length_b     4.01967
_cell_length_c     9.01743
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       145.70148
_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 0.00000 0.62503 1.00000
  Eu2 Eu 0.00000 0.50000 0.37497 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.16388 1.00000
  Se2 Se 0.00000 0.50000 0.83612 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
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