Navigation

HEAS Data Platform · Materials Science Database

Nd5Ti2O12

Alexandria ALEX

Alex-ID: agm005681946 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Ti2O12
Alex-ID
agm005681946
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.52
ų
Cell a
6.0183
Å
Cell b
7.0594
Å
Cell c
7.5874
Å
α angle
105.54
°
β angle
90.00
°
γ angle
115.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Ti2O12
Nd
5.00 · 26.3%
Ti
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-3.6569
eV/atom
Corrected total energy
-168.6320
eV
Raw total energy
-160.2045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
16.5768
Total magnetisation
0.9133
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

Nd2TiO5 NdO2

Computed at

2023-06-26 02:26:12.070388

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: agm005681946).

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 agm005681946
data_agm005681946
_cell_length_a     6.01835
_cell_length_b     7.05938
_cell_length_c     7.58736
_cell_angle_alpha  105.54237
_cell_angle_beta   90.00000
_cell_angle_gamma  115.23083
_cell_volume       278.51575
_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 0.30761 0.61521 0.64527 1.00000
  Nd2 Nd 0.30662 0.61324 0.16192 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.69338 0.38676 0.83808 1.00000
  Nd5 Nd 0.69239 0.38479 0.35473 1.00000
  Ti1 Ti 0.75880 0.00000 0.00000 1.00000
  Ti2 Ti 0.24120 0.00000 0.00000 1.00000
  O1 O 0.00035 0.00071 0.17519 1.00000
  O2 O 0.10259 0.68103 0.91963 1.00000
  O3 O 0.57845 0.68103 0.91963 1.00000
  O4 O 0.09488 0.69163 0.42330 1.00000
  O5 O 0.59674 0.69163 0.42330 1.00000
  O6 O 0.50109 0.00218 0.82453 1.00000
  O7 O 0.49891 0.99782 0.17547 1.00000
  O8 O 0.90512 0.30837 0.57670 1.00000
  O9 O 0.40326 0.30837 0.57670 1.00000
  O10 O 0.89741 0.31897 0.08037 1.00000
  O11 O 0.42155 0.31897 0.08037 1.00000
  O12 O 0.99965 0.99929 0.82481 1.00000
Get direct link