Navigation

HEAS Data Platform · Materials Science Database

Nd6TiSn10

Alexandria ALEX

Alex-ID: agm006089464 · Space group: P-31m (#162)

Basic Information

Formula
Nd6TiSn10
Alex-ID
agm006089464
Elements
3
Sites
17
Space group
P-31m (#162)
Crystal system
trigonal
Volume
477.56
ų
Cell a
6.2711
Å
Cell b
9.3772
Å
Cell c
9.3772
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6TiSn10
Nd
6.00 · 35.3%
Ti
1.00 · 5.9%
Sn
10.00 · 58.8%

Energy & Stability

Energy above hull
0.1230
eV/atom
Formation energy
-0.5441
eV/atom
Corrected total energy
-85.8081
eV
Raw total energy
-85.8081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2346
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C10_23_spg162

Decomposition

NdSn2 Nd3Sn4 Ti6Sn5

Computed at

2023-08-07 12:58:35.769222

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: agm006089464).

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 agm006089464
data_agm006089464
_cell_length_a     6.27113
_cell_length_b     9.37724
_cell_length_c     9.37724
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       477.55865
_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 0.74222 0.38904 0.38904 1.00000
  Nd2 Nd 0.74222 0.00000 0.61096 1.00000
  Nd3 Nd 0.74222 0.61096 1.00000 1.00000
  Nd4 Nd 0.25778 0.61096 0.61096 1.00000
  Nd5 Nd 0.25778 0.00000 0.38904 1.00000
  Nd6 Nd 0.25778 0.38904 0.00000 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.79364 0.77354 0.77354 1.00000
  Sn2 Sn 0.79364 0.00000 0.22646 1.00000
  Sn3 Sn 0.79364 0.22646 1.00000 1.00000
  Sn4 Sn 0.20636 0.22646 0.22646 1.00000
  Sn5 Sn 0.20636 0.00000 0.77354 1.00000
  Sn6 Sn 0.20636 0.77354 0.00000 1.00000
  Sn7 Sn 0.50000 0.33333 0.66667 1.00000
  Sn8 Sn 0.50000 0.66667 0.33333 1.00000
  Sn9 Sn 0.00000 0.66667 0.33333 1.00000
  Sn10 Sn 0.00000 0.33333 0.66667 1.00000
Get direct link