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Nd10(TlSn)3

Alexandria ALEX

Alex-ID: agm005668958 · Space group: P-62m (#189)

Basic Information

Formula
Nd10(TlSn)3
Alex-ID
agm005668958
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
518.31
ų
Cell a
6.9180
Å
Cell b
9.3012
Å
Cell c
9.3012
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd10(TlSn)3
Nd
10.00 · 62.5%
Tl
3.00 · 18.8%
Sn
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.4798
eV/atom
Corrected total energy
-74.5083
eV
Raw total energy
-74.5083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Nd5Tl3 Nd5Sn3

Computed at

2023-06-20 17:13:48.803259

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: agm005668958).

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 agm005668958
data_agm005668958
_cell_length_a     6.91799
_cell_length_b     9.30124
_cell_length_c     9.30124
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       518.31297
_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 0.25179 0.66667 0.33333 1.00000
  Nd2 Nd 0.25179 0.33333 0.66667 1.00000
  Nd3 Nd 0.74821 0.33333 0.66667 1.00000
  Nd4 Nd 0.74821 0.66667 0.33333 1.00000
  Nd5 Nd 0.50000 1.00000 0.75894 1.00000
  Nd6 Nd 0.50000 0.75894 0.00000 1.00000
  Nd7 Nd 0.50000 0.24106 0.24106 1.00000
  Nd8 Nd 0.00000 0.00000 0.23783 1.00000
  Nd9 Nd 0.00000 0.23783 1.00000 1.00000
  Nd10 Nd 0.00000 0.76217 0.76217 1.00000
  Tl1 Tl 0.00000 1.00000 0.59963 1.00000
  Tl2 Tl 0.00000 0.59963 0.00000 1.00000
  Tl3 Tl 0.00000 0.40037 0.40037 1.00000
  Sn1 Sn 0.50000 0.00000 0.39473 1.00000
  Sn2 Sn 0.50000 0.39473 1.00000 1.00000
  Sn3 Sn 0.50000 0.60527 0.60527 1.00000
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