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KEuZr4O12

Alexandria ALEX

Alex-ID: agm005254584 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
KEuZr4O12
Alex-ID
agm005254584
Elements
4
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
284.26
ų
Cell a
5.8487
Å
Cell b
5.8487
Å
Cell c
8.3099
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KEuZr4O12
K
1.00 · 5.6%
Eu
1.00 · 5.6%
Zr
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3038
eV/atom
Formation energy
-2.9253
eV/atom
Corrected total energy
-157.7236
eV
Raw total energy
-149.2961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
13.2187
Total magnetisation
9.9188
μB

Additional Information

Prototype ID

ABC4D12_99_spg38

Decomposition

Eu2Zr2O7 K4Zr5O12 KO4 ZrO2

Computed at

2023-05-07 17:42:43.834961

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: agm005254584).

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 agm005254584
data_agm005254584
_cell_length_a     5.84866
_cell_length_b     5.84866
_cell_length_c     8.30991
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.89262
_cell_volume       284.25529
_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
  K1 K 0.99815 0.99815 0.00000 1.00000
  Eu1 Eu 0.49564 0.49564 0.50000 1.00000
  Zr1 Zr 0.00036 0.49577 0.75318 1.00000
  Zr2 Zr 0.00036 0.49577 0.24682 1.00000
  Zr3 Zr 0.49577 0.00036 0.24682 1.00000
  Zr4 Zr 0.49577 0.00036 0.75318 1.00000
  O1 O 0.72231 0.27586 0.70993 1.00000
  O2 O 0.27586 0.72231 0.70993 1.00000
  O3 O 0.27586 0.72231 0.29007 1.00000
  O4 O 0.72231 0.27586 0.29007 1.00000
  O5 O 0.25579 0.25579 0.69373 1.00000
  O6 O 0.77552 0.77552 0.77058 1.00000
  O7 O 0.77552 0.77552 0.22942 1.00000
  O8 O 0.25579 0.25579 0.30627 1.00000
  O9 O 0.00888 0.47378 0.00000 1.00000
  O10 O 0.91106 0.54568 0.50000 1.00000
  O11 O 0.47378 0.00888 0.00000 1.00000
  O12 O 0.54568 0.91106 0.50000 1.00000
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