Zr8Sc2O19

Alexandria ALEX

Alex-ID: agm003238532 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula

Zr8Sc2O19

Alex-ID

agm003238532

Elements

Sites

Space group

P-4m2 (#115)

Crystal system

tetragonal

Volume

341.19

Å³

Cell a

3.6389

Cell b

36.4203

Cell c

34.7461

α angle

5.20

β angle

58.40

γ angle

60.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zr8Sc2O19

2.00 · 6.9%

8.00 · 27.6%

19.00 · 65.5%

Energy & Stability

Energy above hull

0.0853

eV/atom

Formation energy

-3.7584

eV/atom

Corrected total energy

-284.2473

Raw total energy

-270.9038

Electronic Structure

Indirect band gap

3.1315

Direct band gap

3.1315

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B8C19_0_spg115

Decomposition

Sc2O3 ZrO2

Computed at

2022-01-01 11:11:38

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: agm003238532).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003238532
data_agm003238532
_cell_length_a     3.63889
_cell_length_b     36.42035
_cell_length_c     34.74615
_cell_angle_alpha  5.20481
_cell_angle_beta   58.40411
_cell_angle_gamma  60.01054
_cell_volume       341.19223
_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
  Sc1 Sc 0.00683 0.80667 0.99167 1.00000
  Sc2 Sc 0.99183 0.89292 0.00885 1.00000
  Zr1 Zr 0.02400 0.01814 0.97732 1.00000
  Zr2 Zr 0.01125 0.10835 0.98956 1.00000
  Zr3 Zr 0.00347 0.20251 0.99686 1.00000
  Zr4 Zr 0.00091 0.30062 0.99922 1.00000
  Zr5 Zr 0.00062 0.40055 0.99931 1.00000
  Zr6 Zr 0.99728 0.49816 0.00230 1.00000
  Zr7 Zr 0.97562 0.68157 0.02304 1.00000
  Zr8 Zr 0.98902 0.59178 0.01028 1.00000
  O1 O 0.25244 0.10185 0.24768 1.00000
  O2 O 0.22419 0.17958 0.27553 1.00000
  O3 O 0.28165 0.32576 0.21780 1.00000
  O4 O 0.18123 0.34570 0.31787 1.00000
  O5 O 0.27580 0.52174 0.22283 1.00000
  O6 O 0.65813 0.92766 0.84042 1.00000
  O7 O 0.74781 0.09983 0.75021 1.00000
  O8 O 0.22087 0.67828 0.27715 1.00000
  O9 O 0.83725 0.27167 0.66041 1.00000
  O10 O 0.31767 0.85352 0.18310 1.00000
  O11 O 0.71896 0.27445 0.78194 1.00000
  O12 O 0.22055 0.87609 0.27989 1.00000
  O13 O 0.79665 0.43696 0.70380 1.00000
  O14 O 0.27414 0.01912 0.22610 1.00000
  O15 O 0.73258 0.48588 0.76765 1.00000
  O16 O 0.74899 0.59912 0.75110 1.00000
  O17 O 0.77118 0.71717 0.72854 1.00000
  O18 O 0.70201 0.76207 0.79741 1.00000
  O19 O 0.78207 0.92627 0.71716 1.00000

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