DyTaNbBi2O9

Alexandria ALEX

Alex-ID: agm010933722 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

DyTaNbBi2O9

Alex-ID

agm010933722

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

392.19

Å³

Cell a

5.5821

Cell b

5.4638

Cell c

13.1361

α angle

78.21

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

DyTaNbBi2O9

2.00 · 7.1%

4.00 · 14.3%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0938

eV/atom

Formation energy

-2.8031

eV/atom

Corrected total energy

-236.3096

Raw total energy

-223.6684

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0106

DOS at Fermi level

4.9667

Total magnetisation

1.5381

μB

Additional Information

Prototype ID

ABCD2E9_11_spg4

Decomposition

TaBiO4 DyNbO4 Ta2Bi4O11 Bi

Computed at

2024-11-02 18:45:29.932849

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: agm010933722).

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 agm010933722
data_agm010933722
_cell_length_a     5.58209
_cell_length_b     5.46383
_cell_length_c     13.13607
_cell_angle_alpha  78.20566
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       392.18568
_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
  Dy1 Dy 0.97557 0.24276 0.49952 1.00000
  Dy2 Dy 0.47557 0.75724 0.50048 1.00000
  Ta1 Ta 0.03292 0.66691 0.66457 1.00000
  Ta2 Ta 0.53292 0.33309 0.33543 1.00000
  Nb1 Nb 0.03101 0.83284 0.33349 1.00000
  Nb2 Nb 0.53101 0.16716 0.66651 1.00000
  Bi1 Bi 0.93200 0.42755 0.09940 1.00000
  Bi2 Bi 0.93526 0.02333 0.90088 1.00000
  Bi3 Bi 0.43200 0.57245 0.90060 1.00000
  Bi4 Bi 0.43526 0.97667 0.09912 1.00000
  O1 O 0.20255 0.75663 0.00144 1.00000
  O2 O 0.20296 0.25852 0.99878 1.00000
  O3 O 0.70255 0.24337 0.99856 1.00000
  O4 O 0.70296 0.74148 0.00122 1.00000
  O5 O 0.07109 0.64873 0.49977 1.00000
  O6 O 0.57109 0.35127 0.50023 1.00000
  O7 O 0.34709 0.63669 0.33067 1.00000
  O8 O 0.34289 0.48644 0.66859 1.00000
  O9 O 0.84709 0.36331 0.66933 1.00000
  O10 O 0.84289 0.51356 0.33141 1.00000
  O11 O 0.25477 0.09954 0.38868 1.00000
  O12 O 0.24279 0.98457 0.61044 1.00000
  O13 O 0.75477 0.90046 0.61132 1.00000
  O14 O 0.74279 0.01543 0.38956 1.00000
  O15 O 0.02916 0.98929 0.19226 1.00000
  O16 O 0.03074 0.68479 0.80655 1.00000
  O17 O 0.52916 0.01071 0.80774 1.00000
  O18 O 0.53074 0.31521 0.19345 1.00000

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