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Sr3Er2Cu2Se2O5

Alexandria ALEX

Alex-ID: agm010134428 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr3Er2Cu2Se2O5
Alex-ID
agm010134428
Elements
5
Sites
14
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
250.79
ų
Cell a
13.8462
Å
Cell b
13.8462
Å
Cell c
13.8462
Å
α angle
162.10
°
β angle
162.10
°
γ angle
25.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Er2Cu2Se2O5
Sr
3.00 · 21.4%
Er
2.00 · 14.3%
Cu
2.00 · 14.3%
Se
2.00 · 14.3%
O
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-2.5735
eV/atom
Corrected total energy
-90.3151
eV
Raw total energy
-86.8037
eV

Electronic Structure

Indirect band gap
1.2473
eV
Direct band gap
1.2473
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D3E5_0_spg139

Decomposition

SrEr2O4 SrSeO3 SrSe Cu

Computed at

2024-05-03 11:10:26.181969

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: agm010134428).

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 agm010134428
data_agm010134428
_cell_length_a     13.84624
_cell_length_b     13.84624
_cell_length_c     13.84624
_cell_angle_alpha  162.09658
_cell_angle_beta   162.09658
_cell_angle_gamma  25.42446
_cell_volume       250.78873
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.35577 0.35577 0.00000 1.00000
  Sr3 Sr 0.64423 0.64423 0.00000 1.00000
  Er1 Er 0.07878 0.07878 0.00000 1.00000
  Er2 Er 0.92122 0.92122 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.19907 0.19907 0.00000 1.00000
  Se2 Se 0.80093 0.80093 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.09019 0.59019 0.50000 1.00000
  O3 O 0.59019 0.09019 0.50000 1.00000
  O4 O 0.40981 0.90981 0.50000 1.00000
  O5 O 0.90981 0.40981 0.50000 1.00000
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