Navigation

HEAS Data Platform · Materials Science Database

Nd6TlSi2

Alexandria ALEX

Alex-ID: agm005695881 · Space group: Immm (#71)

Basic Information

Formula
Nd6TlSi2
Alex-ID
agm005695881
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
530.41
ų
Cell a
8.8405
Å
Cell b
8.8405
Å
Cell c
8.8405
Å
α angle
106.29
°
β angle
109.91
°
γ angle
112.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6TlSi2
Nd
12.00 · 66.7%
Tl
2.00 · 11.1%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.4564
eV/atom
Corrected total energy
-91.9085
eV
Raw total energy
-91.9085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
15.9246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Nd5TlSi2 Nd

Computed at

2023-07-09 13:40:28.689312

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: agm005695881).

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 agm005695881
data_agm005695881
_cell_length_a     8.84050
_cell_length_b     8.84050
_cell_length_c     8.84050
_cell_angle_alpha  106.28934
_cell_angle_beta   109.90552
_cell_angle_gamma  112.27434
_cell_volume       530.41206
_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 0.53753 0.72256 0.81497 1.00000
  Nd2 Nd 0.46247 0.27744 0.18503 1.00000
  Nd3 Nd 0.09241 0.27744 0.81497 1.00000
  Nd4 Nd 0.90759 0.72256 0.18503 1.00000
  Nd5 Nd 0.79366 0.76028 0.55393 1.00000
  Nd6 Nd 0.20634 0.23972 0.44607 1.00000
  Nd7 Nd 0.20634 0.76028 0.96662 1.00000
  Nd8 Nd 0.79366 0.23972 0.03338 1.00000
  Nd9 Nd 0.70477 0.38461 0.67984 1.00000
  Nd10 Nd 0.29523 0.61539 0.32016 1.00000
  Nd11 Nd 0.29523 0.97506 0.67984 1.00000
  Nd12 Nd 0.70477 0.02494 0.32016 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.38755 0.88755 1.00000
  Si2 Si 0.50000 0.61245 0.11245 1.00000
  Si3 Si 0.62502 0.00000 0.62502 1.00000
  Si4 Si 0.37498 1.00000 0.37498 1.00000
Get direct link