YZr9O20

Alexandria ALEX

Alex-ID: agm003239233 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

YZr9O20

Alex-ID

agm003239233

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

357.46

Å³

Cell a

6.4574

Cell b

7.4006

Cell c

8.2083

α angle

77.38

β angle

75.47

γ angle

72.32

Composition

Element Composition (atomic fraction)

Composition Info

Formula

YZr9O20

1.00 · 3.3%

9.00 · 30.0%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0655

eV/atom

Formation energy

-3.7115

eV/atom

Corrected total energy

-293.9070

Raw total energy

-279.8612

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0003

DOS at Fermi level

23.6062

Total magnetisation

0.0034

μB

Additional Information

Prototype ID

AB9C20_2_spg1

Decomposition

ZrO2 YO2

Computed at

2021-12-16 03:18:03.214002

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: agm003239233).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003239233
data_agm003239233
_cell_length_a     6.45739
_cell_length_b     7.40056
_cell_length_c     8.20828
_cell_angle_alpha  77.38227
_cell_angle_beta   75.47087
_cell_angle_gamma  72.32458
_cell_volume       357.45985
_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 0.20211 0.30061 0.59950 1.00000
  Zr1 Zr 0.99905 0.00034 0.99853 1.00000
  Zr2 Zr 0.39858 0.59983 0.20082 1.00000
  Zr3 Zr 0.00166 0.49947 0.99991 1.00000
  Zr4 Zr 0.80347 0.19648 0.40170 1.00000
  Zr5 Zr 0.40452 0.09811 0.20196 1.00000
  Zr6 Zr 0.20283 0.79952 0.59351 1.00000
  Zr7 Zr 0.80204 0.69821 0.40065 1.00000
  Zr8 Zr 0.60414 0.39556 0.79811 1.00000
  Zr9 Zr 0.59669 0.89850 0.80189 1.00000
  O1 O 0.38046 0.92471 0.04129 1.00000
  O2 O 0.78479 0.52390 0.23503 1.00000
  O3 O 0.31318 0.37465 0.06432 1.00000
  O4 O 0.01273 0.17885 0.16012 1.00000
  O5 O 0.17929 0.10801 0.43210 1.00000
  O6 O 0.42867 0.77359 0.35996 1.00000
  O7 O 0.72042 0.97661 0.26416 1.00000
  O8 O 0.58355 0.72407 0.63671 1.00000
  O9 O 0.08640 0.72222 0.13240 1.00000
  O10 O 0.81440 0.38658 0.55500 1.00000
  O11 O 0.12091 0.59609 0.45017 1.00000
  O12 O 0.96317 0.32552 0.84886 1.00000
  O13 O 0.48856 0.31954 0.33493 1.00000
  O14 O 0.21769 0.97300 0.76344 1.00000
  O15 O 0.53662 0.17549 0.66701 1.00000
  O16 O 0.88043 0.92049 0.54323 1.00000
  O17 O 0.60221 0.58342 0.95969 1.00000
  O18 O 0.90935 0.77825 0.86400 1.00000
  O19 O 0.28208 0.52676 0.74389 1.00000
  O20 O 0.67999 0.12162 0.94709 1.00000

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