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YZrO14

Alexandria ALEX

Alex-ID: agm005223387 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
YZrO14
Alex-ID
agm005223387
Elements
3
Sites
32
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
416.71
ų
Cell a
8.3840
Å
Cell b
8.3840
Å
Cell c
8.3840
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZrO14
Y
2.00 · 6.3%
Zr
2.00 · 6.3%
O
28.00 · 87.5%

Energy & Stability

Energy above hull
1.1930
eV/atom
Formation energy
-0.2577
eV/atom
Corrected total energy
-177.0985
eV
Raw total energy
-157.4344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8533
Total magnetisation
-0.0041
μB

Additional Information

Prototype ID

ABC14_8_spg227

Decomposition

YO8 ZrO2 O2

Computed at

2024-10-06 23:17:16

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: agm005223387).

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 agm005223387
data_agm005223387
_cell_length_a     8.38399
_cell_length_b     8.38399
_cell_length_c     8.38399
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       416.71274
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.75000 0.75000 0.75000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.25000 0.25000 0.25000 1.00000
  O1 O 0.87500 0.87500 0.87500 1.00000
  O2 O 0.37500 0.87500 0.87500 1.00000
  O3 O 0.87500 0.37500 0.87500 1.00000
  O4 O 0.87500 0.87500 0.37500 1.00000
  O5 O 0.45334 0.45334 0.16625 1.00000
  O6 O 0.92708 0.16625 0.45334 1.00000
  O7 O 0.16625 0.92708 0.45334 1.00000
  O8 O 0.45334 0.16625 0.45334 1.00000
  O9 O 0.82292 0.29666 0.58375 1.00000
  O10 O 0.29666 0.29666 0.58375 1.00000
  O11 O 0.45334 0.45334 0.92708 1.00000
  O12 O 0.16625 0.45334 0.92708 1.00000
  O13 O 0.29666 0.58375 0.29666 1.00000
  O14 O 0.82292 0.58375 0.29666 1.00000
  O15 O 0.92708 0.45334 0.16625 1.00000
  O16 O 0.29666 0.82292 0.29666 1.00000
  O17 O 0.58375 0.82292 0.29666 1.00000
  O18 O 0.45334 0.92708 0.45334 1.00000
  O19 O 0.58375 0.29666 0.82292 1.00000
  O20 O 0.29666 0.29666 0.82292 1.00000
  O21 O 0.16625 0.45334 0.45334 1.00000
  O22 O 0.45334 0.16625 0.92708 1.00000
  O23 O 0.92708 0.45334 0.45334 1.00000
  O24 O 0.45334 0.92708 0.16625 1.00000
  O25 O 0.29666 0.58375 0.82292 1.00000
  O26 O 0.58375 0.29666 0.29666 1.00000
  O27 O 0.29666 0.82292 0.58375 1.00000
  O28 O 0.82292 0.29666 0.29666 1.00000
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