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Sr2Nd2Ti3

Alexandria ALEX

Alex-ID: agm008696403 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Nd2Ti3
Alex-ID
agm008696403
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
213.41
ų
Cell a
3.6494
Å
Cell b
3.6497
Å
Cell c
16.2273
Å
α angle
96.44
°
β angle
96.42
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Nd2Ti3
Sr
2.00 · 28.6%
Nd
2.00 · 28.6%
Ti
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1639
eV/atom
Formation energy
0.1639
eV/atom
Corrected total energy
-35.4612
eV
Raw total energy
-35.4612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
7.7675
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B2C3_139_spg65

Decomposition

Sr Nd Ti

Computed at

2024-06-06 05:04:04.048775

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: agm008696403).

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 agm008696403
data_agm008696403
_cell_length_a     3.64939
_cell_length_b     3.64968
_cell_length_c     16.22731
_cell_angle_alpha  96.43887
_cell_angle_beta   96.42070
_cell_angle_gamma  90.00754
_cell_volume       213.40528
_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
  Sr1 Sr 0.30334 0.30246 0.60506 1.00000
  Sr2 Sr 0.69666 0.69754 0.39494 1.00000
  Nd1 Nd 0.10017 0.10092 0.20254 1.00000
  Nd2 Nd 0.89983 0.89908 0.79746 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.53946 0.53991 0.08012 1.00000
  Ti3 Ti 0.46054 0.46009 0.91988 1.00000
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