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YZrTaBi2O9

Alexandria ALEX

Alex-ID: agm010936952 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
YZrTaBi2O9
Alex-ID
agm010936952
Elements
5
Sites
28
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
400.18
ų
Cell a
5.4802
Å
Cell b
5.5910
Å
Cell c
13.3358
Å
α angle
90.00
°
β angle
101.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZrTaBi2O9
Y
2.00 · 7.1%
Zr
2.00 · 7.1%
Ta
2.00 · 7.1%
Bi
4.00 · 14.3%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-3.0010
eV/atom
Corrected total energy
-242.5263
eV
Raw total energy
-229.8851
eV

Electronic Structure

Indirect band gap
3.2411
eV
Direct band gap
3.2580
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E9_11_spg4

Decomposition

Y4Zr3O12 TaBi3O7 YTaO4 ZrO2

Computed at

2024-12-01 00:17:26.819345

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: agm010936952).

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 agm010936952
data_agm010936952
_cell_length_a     5.48017
_cell_length_b     5.59096
_cell_length_c     13.33585
_cell_angle_alpha  90.00000
_cell_angle_beta   101.65355
_cell_angle_gamma  90.00000
_cell_volume       400.18020
_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 0.25812 0.02465 0.49980 1.00000
  Y2 Y 0.74188 0.52465 0.50020 1.00000
  Zr1 Zr 0.67091 0.97419 0.33205 1.00000
  Zr2 Zr 0.32909 0.47419 0.66795 1.00000
  Ta1 Ta 0.83585 0.96877 0.66414 1.00000
  Ta2 Ta 0.16415 0.46877 0.33586 1.00000
  Bi1 Bi 0.08333 0.07222 0.09871 1.00000
  Bi2 Bi 0.48010 0.08749 0.90098 1.00000
  Bi3 Bi 0.91667 0.57222 0.90129 1.00000
  Bi4 Bi 0.51990 0.58749 0.09902 1.00000
  O1 O 0.73876 0.80258 0.00013 1.00000
  O2 O 0.23172 0.79974 0.99949 1.00000
  O3 O 0.26124 0.30258 0.99987 1.00000
  O4 O 0.76828 0.29974 0.00051 1.00000
  O5 O 0.85732 0.92257 0.50069 1.00000
  O6 O 0.14268 0.42257 0.49931 1.00000
  O7 O 0.85304 0.63500 0.33072 1.00000
  O8 O 0.99850 0.64727 0.67010 1.00000
  O9 O 0.14696 0.13500 0.66928 1.00000
  O10 O 0.00150 0.14727 0.32990 1.00000
  O11 O 0.39535 0.74128 0.38899 1.00000
  O12 O 0.51533 0.75602 0.60979 1.00000
  O13 O 0.60465 0.24128 0.61101 1.00000
  O14 O 0.48467 0.25602 0.39021 1.00000
  O15 O 0.50638 0.96262 0.18509 1.00000
  O16 O 0.81078 0.97480 0.80206 1.00000
  O17 O 0.49362 0.46262 0.81491 1.00000
  O18 O 0.18922 0.47480 0.19794 1.00000
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