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Er4ZnFe2CuO12

Alexandria ALEX

Alex-ID: agm011340337 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Er4ZnFe2CuO12
Alex-ID
agm011340337
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
225.43
ų
Cell a
5.2515
Å
Cell b
5.6413
Å
Cell c
7.6097
Å
α angle
90.26
°
β angle
90.18
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4ZnFe2CuO12
Er
4.00 · 20.0%
Zn
1.00 · 5.0%
Fe
2.00 · 10.0%
Cu
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-2.7643
eV/atom
Corrected total energy
-155.3999
eV
Raw total energy
-141.5064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0655
eV
DOS at Fermi level
5.1052
Total magnetisation
7.2150
μB

Additional Information

Prototype ID

ABC2D4E12_29_spg83

Decomposition

ErFeO3 Er(CuO2)2 ErO2 ZnO

Computed at

2024-05-04 17:09:07.491636

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: agm011340337).

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 agm011340337
data_agm011340337
_cell_length_a     5.25153
_cell_length_b     5.64126
_cell_length_c     7.60969
_cell_angle_alpha  90.25710
_cell_angle_beta   90.17530
_cell_angle_gamma  90.16576
_cell_volume       225.43458
_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 0.02494 0.57657 0.75124 1.00000
  Er2 Er 0.48180 0.07628 0.75127 1.00000
  Er3 Er 0.97506 0.42343 0.24876 1.00000
  Er4 Er 0.51820 0.92372 0.24873 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  O1 O 0.88339 0.95721 0.75516 1.00000
  O2 O 0.62176 0.45649 0.75174 1.00000
  O3 O 0.11661 0.04279 0.24484 1.00000
  O4 O 0.37824 0.54351 0.24826 1.00000
  O5 O 0.19171 0.30431 0.93801 1.00000
  O6 O 0.31899 0.80032 0.56023 1.00000
  O7 O 0.80021 0.68167 0.44181 1.00000
  O8 O 0.69340 0.19090 0.05880 1.00000
  O9 O 0.80829 0.69569 0.06199 1.00000
  O10 O 0.68101 0.19968 0.43977 1.00000
  O11 O 0.19979 0.31833 0.55819 1.00000
  O12 O 0.30660 0.80910 0.94120 1.00000
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