Zr9ScO20

Alexandria ALEX

Alex-ID: agm003239232 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Zr9ScO20

Alex-ID

agm003239232

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

351.75

Å³

Cell a

6.4144

Cell b

7.3833

Cell c

8.1647

α angle

77.24

β angle

75.24

γ angle

72.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zr9ScO20

9.00 · 30.0%

1.00 · 3.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0683

eV/atom

Formation energy

-3.7026

eV/atom

Corrected total energy

-293.5071

Raw total energy

-279.4613

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

21.8775

Total magnetisation

-0.0007

μB

Additional Information

Prototype ID

AB9C20_2_spg1

Decomposition

ScO5 Sc2O3 ZrO2

Computed at

2021-12-16 02:37:28.396690

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: agm003239232).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003239232
data_agm003239232
_cell_length_a     6.41444
_cell_length_b     7.38326
_cell_length_c     8.16468
_cell_angle_alpha  77.24413
_cell_angle_beta   75.24143
_cell_angle_gamma  72.22684
_cell_volume       351.75011
_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
  Zr1 Zr 0.99762 0.00079 0.99918 1.00000
  Zr2 Zr 0.40108 0.59875 0.20162 1.00000
  Zr3 Zr 0.99965 0.49869 0.99344 1.00000
  Zr4 Zr 0.80043 0.19951 0.40266 1.00000
  Zr5 Zr 0.39812 0.10091 0.20704 1.00000
  Zr6 Zr 0.20081 0.80047 0.59990 1.00000
  Zr7 Zr 0.80921 0.69459 0.40046 1.00000
  Zr8 Zr 0.59964 0.40005 0.79674 1.00000
  Zr9 Zr 0.59244 0.90598 0.79887 1.00000
  Sc1 Sc 0.20110 0.30062 0.59975 1.00000
  O1 O 0.38543 0.92223 0.04190 1.00000
  O2 O 0.78311 0.52523 0.23519 1.00000
  O3 O 0.31174 0.37645 0.06352 1.00000
  O4 O 0.01507 0.17687 0.16199 1.00000
  O5 O 0.17945 0.12126 0.44329 1.00000
  O6 O 0.41690 0.77917 0.36161 1.00000
  O7 O 0.71899 0.97382 0.25999 1.00000
  O8 O 0.58479 0.72287 0.63748 1.00000
  O9 O 0.08582 0.72296 0.13889 1.00000
  O10 O 0.81064 0.38709 0.55546 1.00000
  O11 O 0.12483 0.57673 0.45993 1.00000
  O12 O 0.49050 0.31735 0.33063 1.00000
  O13 O 0.98224 0.31841 0.83727 1.00000
  O14 O 0.22405 0.96861 0.76670 1.00000
  O15 O 0.51871 0.18181 0.65894 1.00000
  O16 O 0.88302 0.92059 0.53891 1.00000
  O17 O 0.61487 0.57574 0.96033 1.00000
  O18 O 0.91053 0.78092 0.86301 1.00000
  O19 O 0.27834 0.52743 0.74664 1.00000
  O20 O 0.68087 0.12410 0.93865 1.00000

Get direct link