Navigation

HEAS Data Platform · Materials Science Database

NaNd3Ti3ZnO12

Alexandria ALEX

Alex-ID: agm010470516 · Space group: P1 (#1)

Basic Information

Formula
NaNd3Ti3ZnO12
Alex-ID
agm010470516
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
242.12
ų
Cell a
5.4778
Å
Cell b
5.6418
Å
Cell c
7.8344
Å
α angle
89.97
°
β angle
90.03
°
γ angle
89.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNd3Ti3ZnO12
Na
1.00 · 5.0%
Nd
3.00 · 15.0%
Ti
3.00 · 15.0%
Zn
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-3.3745
eV/atom
Corrected total energy
-167.5869
eV
Raw total energy
-159.1594
eV

Electronic Structure

Indirect band gap
2.2816
eV
Direct band gap
2.5341
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D3E12_21_spg1

Decomposition

NaNdTi2O6 Nd2TiO5 ZnO

Computed at

2024-05-10 07:59:31.020431

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: agm010470516).

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 agm010470516
data_agm010470516
_cell_length_a     5.47779
_cell_length_b     5.64185
_cell_length_c     7.83436
_cell_angle_alpha  89.97374
_cell_angle_beta   90.03487
_cell_angle_gamma  89.76943
_cell_volume       242.11779
_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 0.49948 0.52624 0.23887 1.00000
  Nd1 Nd 0.98449 0.06135 0.24051 1.00000
  Nd2 Nd 0.48785 0.44550 0.76168 1.00000
  Nd3 Nd 0.00969 0.94772 0.75711 1.00000
  Ti1 Ti 0.48852 0.98521 0.50082 1.00000
  Ti2 Ti 0.97711 0.50335 0.48881 1.00000
  Ti3 Ti 0.50130 0.99279 0.01115 1.00000
  Zn1 Zn 0.99710 0.50464 0.00688 1.00000
  O1 O 0.41805 0.97485 0.25448 1.00000
  O2 O 0.08222 0.47602 0.26460 1.00000
  O3 O 0.58389 0.02186 0.74375 1.00000
  O4 O 0.91245 0.52410 0.73735 1.00000
  O5 O 0.21661 0.19667 0.95605 1.00000
  O6 O 0.29560 0.72029 0.55533 1.00000
  O7 O 0.80607 0.80778 0.46120 1.00000
  O8 O 0.69793 0.27681 0.03775 1.00000
  O9 O 0.79874 0.81525 0.03316 1.00000
  O10 O 0.72027 0.28819 0.45852 1.00000
  O11 O 0.22131 0.20823 0.54714 1.00000
  O12 O 0.30129 0.72314 0.94484 1.00000
Get direct link