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Na2NdYTi4O12

Alexandria ALEX

Alex-ID: agm011259010 · Space group: P1 (#1)

Basic Information

Formula
Na2NdYTi4O12
Alex-ID
agm011259010
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
232.49
ų
Cell a
5.4440
Å
Cell b
5.4744
Å
Cell c
9.4421
Å
α angle
74.68
°
β angle
74.15
°
γ angle
60.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2NdYTi4O12
Na
2.00 · 10.0%
Nd
1.00 · 5.0%
Y
1.00 · 5.0%
Ti
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-3.4094
eV/atom
Corrected total energy
-173.1397
eV
Raw total energy
-164.7122
eV

Electronic Structure

Indirect band gap
2.4011
eV
Direct band gap
2.4591
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E12_1_spg8

Decomposition

NaYTi2O6 NaNdTi2O6

Computed at

2024-12-07 06:57:03.452807

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: agm011259010).

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 agm011259010
data_agm011259010
_cell_length_a     5.44403
_cell_length_b     5.47438
_cell_length_c     9.44207
_cell_angle_alpha  74.68445
_cell_angle_beta   74.14947
_cell_angle_gamma  60.37556
_cell_volume       232.49270
_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 0.38051 0.13512 0.74285 1.00000
  Na2 Na 0.88517 0.63164 0.24261 1.00000
  Nd1 Nd 0.12182 0.89709 0.49371 1.00000
  Y1 Y 0.61705 0.41302 0.98150 1.00000
  Ti1 Ti 0.24990 0.01846 0.12024 1.00000
  Ti2 Ti 0.75066 0.51771 0.61949 1.00000
  Ti3 Ti 0.99226 0.76878 0.86975 1.00000
  Ti4 Ti 0.50045 0.26120 0.36304 1.00000
  O1 O 0.43110 0.02467 0.27032 1.00000
  O2 O 0.92936 0.53320 0.76974 1.00000
  O3 O 0.60726 0.83161 0.98877 1.00000
  O4 O 0.10999 0.35027 0.48848 1.00000
  O5 O 0.17910 0.38382 0.02660 1.00000
  O6 O 0.65588 0.88722 0.52778 1.00000
  O7 O 0.90109 0.11550 0.27656 1.00000
  O8 O 0.39053 0.63160 0.77563 1.00000
  O9 O 0.37414 0.57318 0.21739 1.00000
  O10 O 0.85850 0.08821 0.72760 1.00000
  O11 O 0.01897 0.98072 0.00042 1.00000
  O12 O 0.54626 0.45700 0.49753 1.00000
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