Navigation

HEAS Data Platform · Materials Science Database

NdYTi2O7

Alexandria ALEX

Alex-ID: agm022069928 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
NdYTi2O7
Alex-ID
agm022069928
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
272.31
ų
Cell a
7.2766
Å
Cell b
7.2766
Å
Cell c
7.2766
Å
α angle
120.07
°
β angle
119.99
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdYTi2O7
Nd
2.00 · 9.1%
Y
2.00 · 9.1%
Ti
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-3.7242
eV/atom
Corrected total energy
-205.3985
eV
Raw total energy
-195.5665
eV

Electronic Structure

Indirect band gap
2.7326
eV
Direct band gap
2.7380
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_350_spg1

Decomposition

Y2Ti2O7 Nd2Ti2O7

Computed at

2024-12-09 06:47:23.504877

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: agm022069928).

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 agm022069928
data_agm022069928
_cell_length_a     7.27658
_cell_length_b     7.27658
_cell_length_c     7.27658
_cell_angle_alpha  120.06788
_cell_angle_beta   119.99289
_cell_angle_gamma  89.94739
_cell_volume       272.31170
_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
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Ti3 Ti 0.00000 0.50000 0.50000 1.00000
  Ti4 Ti 0.50000 0.50000 0.00000 1.00000
  O1 O 0.88340 0.13340 0.75000 1.00000
  O2 O 0.11660 0.86660 0.25000 1.00000
  O3 O 0.82637 0.57637 0.25000 1.00000
  O4 O 0.42290 0.17290 0.25000 1.00000
  O5 O 0.42029 0.57504 0.24772 1.00000
  O6 O 0.82732 0.17258 0.25228 1.00000
  O7 O 0.42029 0.17258 0.84526 1.00000
  O8 O 0.82732 0.57504 0.65474 1.00000
  O9 O 0.17363 0.42363 0.75000 1.00000
  O10 O 0.57710 0.82710 0.75000 1.00000
  O11 O 0.57971 0.42496 0.75228 1.00000
  O12 O 0.17268 0.82742 0.74772 1.00000
  O13 O 0.57971 0.82742 0.15474 1.00000
  O14 O 0.17268 0.42496 0.34526 1.00000
Get direct link