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Ba(NdTi)2

Alexandria ALEX

Alex-ID: agm012856014 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba(NdTi)2
Alex-ID
agm012856014
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
149.48
ų
Cell a
13.0902
Å
Cell b
13.0908
Å
Cell c
3.4084
Å
α angle
82.51
°
β angle
82.53
°
γ angle
14.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(NdTi)2
Ba
1.00 · 20.0%
Nd
2.00 · 40.0%
Ti
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5154
eV/atom
Formation energy
0.5154
eV/atom
Corrected total energy
-24.6805
eV
Raw total energy
-24.6805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.9324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_310_spg139

Decomposition

Ba Nd Ti

Computed at

2024-06-01 22:42:01.475262

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: agm012856014).

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 agm012856014
data_agm012856014
_cell_length_a     13.09024
_cell_length_b     13.09075
_cell_length_c     3.40844
_cell_angle_alpha  82.51102
_cell_angle_beta   82.52812
_cell_angle_gamma  14.96086
_cell_volume       149.47847
_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
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.69065 0.69065 0.30935 1.00000
  Nd2 Nd 0.30935 0.30935 0.69065 1.00000
  Ti1 Ti 0.89129 0.89129 0.10871 1.00000
  Ti2 Ti 0.10871 0.10871 0.89129 1.00000
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