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Y6Zr4Ta2O21

Alexandria ALEX

Alex-ID: agm009644682 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Y6Zr4Ta2O21
Alex-ID
agm009644682
Elements
4
Sites
66
Space group
Cc (#9)
Crystal system
monoclinic
Volume
869.71
ų
Cell a
7.4325
Å
Cell b
7.4331
Å
Cell c
16.5973
Å
α angle
102.93
°
β angle
102.98
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Zr4Ta2O21
Y
12.00 · 18.2%
Zr
8.00 · 12.1%
Ta
4.00 · 6.1%
O
42.00 · 63.6%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-3.7883
eV/atom
Corrected total energy
-651.6268
eV
Raw total energy
-622.1306
eV

Electronic Structure

Indirect band gap
1.6883
eV
Direct band gap
1.7130
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C6D21_8_spg15

Decomposition

Y4Zr3O12 YTaO4 ZrO2 Ta

Computed at

2024-12-08 18:46:37.372204

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: agm009644682).

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 agm009644682
data_agm009644682
_cell_length_a     7.43249
_cell_length_b     7.43306
_cell_length_c     16.59726
_cell_angle_alpha  102.92891
_cell_angle_beta   102.97853
_cell_angle_gamma  89.91576
_cell_volume       869.71038
_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 0.66655 0.66873 0.33475 1.00000
  Y2 Y 0.33143 0.32501 0.66101 1.00000
  Y3 Y 0.99618 0.00940 0.00541 1.00000
  Y4 Y 0.64142 0.16416 0.33474 1.00000
  Y5 Y 0.33957 0.83201 0.66522 1.00000
  Y6 Y 0.99875 0.50634 0.99924 1.00000
  Y7 Y 0.33605 0.82933 0.16091 1.00000
  Y8 Y 0.99625 0.50875 0.50505 1.00000
  Y9 Y 0.66626 0.16764 0.83463 1.00000
  Y10 Y 0.83298 0.82504 0.16515 1.00000
  Y11 Y 0.49296 0.50082 0.49940 1.00000
  Y12 Y 0.17064 0.19305 0.83463 1.00000
  Zr1 Zr 0.50492 0.48681 0.00693 1.00000
  Zr2 Zr 0.50787 0.02100 0.00740 1.00000
  Zr3 Zr 0.16798 0.66452 0.33380 1.00000
  Zr4 Zr 0.82714 0.31312 0.65973 1.00000
  Zr5 Zr 0.51992 0.00209 0.50705 1.00000
  Zr6 Zr 0.66931 0.66564 0.83380 1.00000
  Zr7 Zr 0.34667 0.33262 0.15972 1.00000
  Zr8 Zr 0.98621 0.99968 0.50735 1.00000
  Ta1 Ta 0.16262 0.16604 0.33252 1.00000
  Ta2 Ta 0.82159 0.84575 0.65871 1.00000
  Ta3 Ta 0.81290 0.33730 0.15871 1.00000
  Ta4 Ta 0.16664 0.66973 0.83246 1.00000
  O1 O 0.71460 0.96799 0.42949 1.00000
  O2 O 0.38219 0.64925 0.77744 1.00000
  O3 O 0.04487 0.30657 0.10913 1.00000
  O4 O 0.53569 0.78120 0.06376 1.00000
  O5 O 0.20041 0.43666 0.39063 1.00000
  O6 O 0.87876 0.10606 0.73262 1.00000
  O7 O 0.34704 0.59243 0.24924 1.00000
  O8 O 0.01722 0.27402 0.58039 1.00000
  O9 O 0.68395 0.92734 0.92040 1.00000
  O10 O 0.94741 0.20366 0.24904 1.00000
  O11 O 0.56467 0.80882 0.58539 1.00000
  O12 O 0.25164 0.49985 0.91265 1.00000
  O13 O 0.33675 0.16517 0.25164 1.00000
  O14 O 0.02050 0.81770 0.59152 1.00000
  O15 O 0.67696 0.49408 0.91878 1.00000
  O16 O 0.90614 0.58250 0.24613 1.00000
  O17 O 0.55932 0.27667 0.57980 1.00000
  O18 O 0.26296 0.90137 0.91221 1.00000
  O19 O 0.95402 0.68980 0.89031 1.00000
  O20 O 0.62656 0.35394 0.23265 1.00000
  O21 O 0.28236 0.02806 0.56373 1.00000
  O22 O 0.12783 0.89563 0.27765 1.00000
  O23 O 0.80279 0.56438 0.60939 1.00000
  O24 O 0.46151 0.21456 0.92944 1.00000
  O25 O 0.30640 0.06320 0.08047 1.00000
  O26 O 0.99270 0.73667 0.42024 1.00000
  O27 O 0.65700 0.40211 0.74929 1.00000
  O28 O 0.77642 0.52065 0.08529 1.00000
  O29 O 0.41244 0.16099 0.41273 1.00000
  O30 O 0.04643 0.80225 0.74902 1.00000
  O31 O 0.30318 0.52050 0.07978 1.00000
  O32 O 0.00976 0.15012 0.41213 1.00000
  O33 O 0.66401 0.84010 0.74629 1.00000
  O34 O 0.77387 0.07101 0.09172 1.00000
  O35 O 0.42451 0.74201 0.41877 1.00000
  O36 O 0.08686 0.41469 0.75152 1.00000
  O37 O 0.03989 0.79444 0.08331 1.00000
  O38 O 0.70654 0.45410 0.41852 1.00000
  O39 O 0.36984 0.12065 0.74863 1.00000
  O40 O 0.62784 0.87906 0.24867 1.00000
  O41 O 0.28872 0.54346 0.58336 1.00000
  O42 O 0.96461 0.21169 0.91848 1.00000
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