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NaDy3Ti3NiO12

Alexandria ALEX

Alex-ID: agm010499644 · Space group: P1 (#1)

Basic Information

Formula
NaDy3Ti3NiO12
Alex-ID
agm010499644
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
228.20
ų
Cell a
5.3205
Å
Cell b
5.5908
Å
Cell c
7.6719
Å
α angle
90.31
°
β angle
90.14
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDy3Ti3NiO12
Na
1.00 · 5.0%
Dy
3.00 · 15.0%
Ti
3.00 · 15.0%
Ni
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-3.3568
eV/atom
Corrected total energy
-171.2332
eV
Raw total energy
-160.6418
eV

Electronic Structure

Indirect band gap
2.1359
eV
Direct band gap
2.4361
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9977
μB

Additional Information

Prototype ID

ABC3D3E12_21_spg1

Decomposition

NaDyTi2O6 Ti(NiO2)2 Dy2TiO5 Na2TiO3

Computed at

2024-05-10 07:59:14.759236

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: agm010499644).

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 agm010499644
data_agm010499644
_cell_length_a     5.32052
_cell_length_b     5.59076
_cell_length_c     7.67191
_cell_angle_alpha  90.30787
_cell_angle_beta   90.13627
_cell_angle_gamma  89.86989
_cell_volume       228.20237
_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 0.49394 0.46100 0.23804 1.00000
  Dy1 Dy 0.01821 0.92514 0.23538 1.00000
  Dy2 Dy 0.51835 0.56696 0.76308 1.00000
  Dy3 Dy 0.98402 0.06796 0.75838 1.00000
  Ti1 Ti 0.50129 0.01564 0.49933 1.00000
  Ti2 Ti 0.01396 0.50217 0.48998 1.00000
  Ti3 Ti 0.49603 0.00859 0.00791 1.00000
  Ni1 Ni 0.00402 0.49688 0.00125 1.00000
  O1 O 0.60311 0.02872 0.25567 1.00000
  O2 O 0.91384 0.53162 0.26102 1.00000
  O3 O 0.39828 0.96807 0.74642 1.00000
  O4 O 0.11264 0.46137 0.74020 1.00000
  O5 O 0.79737 0.80973 0.94930 1.00000
  O6 O 0.69512 0.28893 0.56603 1.00000
  O7 O 0.18154 0.18021 0.45316 1.00000
  O8 O 0.30907 0.71815 0.04299 1.00000
  O9 O 0.18972 0.17945 0.04160 1.00000
  O10 O 0.28799 0.70923 0.45316 1.00000
  O11 O 0.78880 0.79287 0.56032 1.00000
  O12 O 0.69270 0.28730 0.93678 1.00000
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