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Nd3YTl3

Alexandria ALEX

Alex-ID: agm003544409 · Space group: P6_3/m (#176)

Basic Information

Formula
Nd3YTl3
Alex-ID
agm003544409
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
431.23
ų
Cell a
5.3267
Å
Cell b
9.6685
Å
Cell c
9.6685
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3YTl3
Nd
6.00 · 42.9%
Y
2.00 · 14.3%
Tl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1448
eV/atom
Formation energy
-0.2171
eV/atom
Corrected total energy
-58.7972
eV
Raw total energy
-58.7972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_376_spg176

Decomposition

Nd2Y3Tl4 Nd5Tl3 NdTl

Computed at

2022-04-04 12:13:21.932018

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: agm003544409).

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 agm003544409
data_agm003544409
_cell_length_a     5.32670
_cell_length_b     9.66852
_cell_length_c     9.66852
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       431.22963
_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 0.75000 0.75973 0.76048 1.00000
  Nd2 Nd 0.75000 0.23952 0.99925 1.00000
  Nd3 Nd 0.75000 0.00075 0.24027 1.00000
  Nd4 Nd 0.25000 0.24027 0.23952 1.00000
  Nd5 Nd 0.25000 0.76048 0.00075 1.00000
  Nd6 Nd 0.25000 0.99925 0.75973 1.00000
  Y1 Y 0.25000 0.66667 0.33333 1.00000
  Y2 Y 0.75000 0.33333 0.66667 1.00000
  Tl1 Tl 0.25000 0.54612 0.61877 1.00000
  Tl2 Tl 0.25000 0.38123 0.92736 1.00000
  Tl3 Tl 0.25000 0.07264 0.45388 1.00000
  Tl4 Tl 0.75000 0.45388 0.38123 1.00000
  Tl5 Tl 0.75000 0.61877 0.07264 1.00000
  Tl6 Tl 0.75000 0.92736 0.54612 1.00000
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