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Nd3Y2Tl3

Alexandria ALEX

Alex-ID: agm010088944 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Nd3Y2Tl3
Alex-ID
agm010088944
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
498.86
ų
Cell a
9.2267
Å
Cell b
9.2267
Å
Cell c
6.7664
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y2Tl3
Nd
6.00 · 37.5%
Y
4.00 · 25.0%
Tl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.3268
eV/atom
Corrected total energy
-73.9136
eV
Raw total energy
-73.9136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1508_spg193

Decomposition

Y5Tl3 Nd5Tl3

Computed at

2024-04-24 17:37:32.521822

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: agm010088944).

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 agm010088944
data_agm010088944
_cell_length_a     9.22666
_cell_length_b     9.22666
_cell_length_c     6.76641
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       498.85937
_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 0.23871 0.23871 0.25000 1.00000
  Nd2 Nd 0.76129 0.00000 0.25000 1.00000
  Nd3 Nd 0.00000 0.76129 0.25000 1.00000
  Nd4 Nd 0.76129 0.76129 0.75000 1.00000
  Nd5 Nd 0.23871 0.00000 0.75000 1.00000
  Nd6 Nd 0.00000 0.23871 0.75000 1.00000
  Y1 Y 0.33333 0.66667 0.00000 1.00000
  Y2 Y 0.66667 0.33333 0.50000 1.00000
  Y3 Y 0.66667 0.33333 0.00000 1.00000
  Y4 Y 0.33333 0.66667 0.50000 1.00000
  Tl1 Tl 0.59386 0.59386 0.25000 1.00000
  Tl2 Tl 0.40614 0.00000 0.25000 1.00000
  Tl3 Tl 0.00000 0.40614 0.25000 1.00000
  Tl4 Tl 0.40614 0.40614 0.75000 1.00000
  Tl5 Tl 0.59386 0.00000 0.75000 1.00000
  Tl6 Tl 0.00000 0.59386 0.75000 1.00000
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