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Na3DyTa2Ti2O12

Alexandria ALEX

Alex-ID: agm010792907 · Space group: C2 (#5)

Basic Information

Formula
Na3DyTa2Ti2O12
Alex-ID
agm010792907
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
236.60
ų
Cell a
5.5046
Å
Cell b
5.5046
Å
Cell c
7.8098
Å
α angle
89.86
°
β angle
90.14
°
γ angle
88.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3DyTa2Ti2O12
Na
3.00 · 15.0%
Dy
1.00 · 5.0%
Ta
2.00 · 10.0%
Ti
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-3.2417
eV/atom
Corrected total energy
-172.3876
eV
Raw total energy
-163.9601
eV

Electronic Structure

Indirect band gap
2.3281
eV
Direct band gap
2.3303
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

NaTaO3 NaDyTi2O6

Computed at

2024-12-07 07:24:49.688860

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: agm010792907).

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 agm010792907
data_agm010792907
_cell_length_a     5.50455
_cell_length_b     5.50455
_cell_length_c     7.80980
_cell_angle_alpha  89.86197
_cell_angle_beta   90.13803
_cell_angle_gamma  88.98822
_cell_volume       236.59946
_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
  Na1 Na 0.99241 0.99241 0.00000 1.00000
  Na2 Na 0.51138 0.51138 0.00000 1.00000
  Na3 Na 0.52615 0.52615 0.50000 1.00000
  Dy1 Dy 0.02879 0.02879 0.50000 1.00000
  Ta1 Ta 0.50769 0.00992 0.24409 1.00000
  Ta2 Ta 0.00992 0.50769 0.75591 1.00000
  Ti1 Ti 0.01409 0.50863 0.24925 1.00000
  Ti2 Ti 0.50863 0.01409 0.75075 1.00000
  O1 O 0.69747 0.29221 0.25549 1.00000
  O2 O 0.69843 0.28473 0.74395 1.00000
  O3 O 0.28473 0.69843 0.25605 1.00000
  O4 O 0.29221 0.69747 0.74451 1.00000
  O5 O 0.96177 0.53602 0.00226 1.00000
  O6 O 0.43669 0.01628 0.50105 1.00000
  O7 O 0.01628 0.43669 0.49895 1.00000
  O8 O 0.53602 0.96177 0.99774 1.00000
  O9 O 0.18752 0.19070 0.22986 1.00000
  O10 O 0.79886 0.79964 0.30118 1.00000
  O11 O 0.19070 0.18752 0.77014 1.00000
  O12 O 0.79964 0.79886 0.69882 1.00000
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