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Nd6Tl2Ru

Alexandria ALEX

Alex-ID: agm097709769 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd6Tl2Ru
Alex-ID
agm097709769
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
288.69
ų
Cell a
5.3657
Å
Cell b
5.3657
Å
Cell c
10.0271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Tl2Ru
Nd
6.00 · 66.7%
Tl
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1643
eV/atom
Formation energy
-0.1301
eV/atom
Corrected total energy
-43.8131
eV
Raw total energy
-43.8131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4384
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Nd4TlRu Nd8Tl3Ru

Computed at

2025-04-07 05:43:16

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: agm097709769).

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 agm097709769
data_agm097709769
_cell_length_a     5.36574
_cell_length_b     5.36574
_cell_length_c     10.02712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.69255
_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 0.00000 0.00000 0.72909 1.00000
  Nd2 Nd 0.00000 0.00000 0.27091 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.50000 0.00000 0.50000 1.00000
  Nd5 Nd 0.00000 0.50000 0.00000 1.00000
  Nd6 Nd 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.73220 1.00000
  Tl2 Tl 0.50000 0.50000 0.26780 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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