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ErCuO2

Alexandria ALEX

Alex-ID: agm075290898 · Space group: R-3m (#166)

Basic Information

Formula
ErCuO2
Alex-ID
agm075290898
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.39
ų
Cell a
3.5018
Å
Cell b
3.5018
Å
Cell c
17.2915
Å
α angle
84.22
°
β angle
95.78
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCuO2
Er
3.00 · 25.0%
Cu
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-2.7587
eV/atom
Corrected total energy
-89.0223
eV
Raw total energy
-84.8086
eV

Electronic Structure

Indirect band gap
2.5398
eV
Direct band gap
2.6347
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_825_spg166

Decomposition

Er2O3 CuO Cu

Computed at

2024-12-28 19:26:33

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: agm075290898).

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 agm075290898
data_agm075290898
_cell_length_a     3.50184
_cell_length_b     3.50184
_cell_length_c     17.29153
_cell_angle_alpha  84.21923
_cell_angle_beta   95.78077
_cell_angle_gamma  120.00103
_cell_volume       182.38788
_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
  Er1 Er 0.38839 0.61161 0.16672 1.00000
  Er2 Er 0.61056 0.38944 0.83329 1.00000
  Er3 Er 0.49847 0.50153 0.50000 1.00000
  Cu1 Cu 0.22160 0.77840 0.66664 1.00000
  Cu2 Cu 0.77643 0.22357 0.33336 1.00000
  Cu3 Cu 0.99931 0.00069 0.00001 1.00000
  O1 O 0.96364 0.03636 0.89323 1.00000
  O2 O 0.18493 0.81507 0.55991 1.00000
  O3 O 0.74153 0.25847 0.22664 1.00000
  O4 O 0.81198 0.18802 0.44009 1.00000
  O5 O 0.25739 0.74261 0.77335 1.00000
  O6 O 0.03522 0.96478 0.10678 1.00000
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