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Nd2Ti3Si4

Alexandria ALEX

Alex-ID: agm005677692 · Space group: P2_1/c (#14)

Basic Information

Formula
Nd2Ti3Si4
Alex-ID
agm005677692
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
339.74
ų
Cell a
6.9867
Å
Cell b
7.1760
Å
Cell c
7.1596
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ti3Si4
Nd
4.00 · 22.2%
Ti
6.00 · 33.3%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.7231
eV/atom
Corrected total energy
-122.8593
eV
Raw total energy
-122.8593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
17.8634
Total magnetisation
-0.0086
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Ti5Si3 Ti5Si4 NdSi

Computed at

2023-06-28 08:57:47.371116

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: agm005677692).

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 agm005677692
data_agm005677692
_cell_length_a     6.98671
_cell_length_b     7.17596
_cell_length_c     7.15960
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.83298
_cell_volume       339.73917
_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 0.56627 0.18650 0.33412 1.00000
  Nd2 Nd 0.93373 0.81350 0.83412 1.00000
  Nd3 Nd 0.43373 0.81350 0.66588 1.00000
  Nd4 Nd 0.06627 0.18650 0.16588 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Ti3 Ti 0.75102 0.26027 0.82642 1.00000
  Ti4 Ti 0.74898 0.73973 0.32642 1.00000
  Ti5 Ti 0.24898 0.73973 0.17358 1.00000
  Ti6 Ti 0.25102 0.26027 0.67358 1.00000
  Si1 Si 0.87884 0.09028 0.54409 1.00000
  Si2 Si 0.62116 0.90972 0.04409 1.00000
  Si3 Si 0.12116 0.90972 0.45591 1.00000
  Si4 Si 0.37884 0.09028 0.95591 1.00000
  Si5 Si 0.86831 0.49849 0.12603 1.00000
  Si6 Si 0.63169 0.50151 0.62603 1.00000
  Si7 Si 0.13169 0.50151 0.87397 1.00000
  Si8 Si 0.36831 0.49849 0.37397 1.00000
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