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Nd6TlRu2

Alexandria ALEX

Alex-ID: agm005696790 · Space group: Immm (#71)

Basic Information

Formula
Nd6TlRu2
Alex-ID
agm005696790
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
517.14
ų
Cell a
8.7727
Å
Cell b
8.7727
Å
Cell c
8.7727
Å
α angle
105.04
°
β angle
110.42
°
γ angle
113.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6TlRu2
Nd
12.00 · 66.7%
Tl
2.00 · 11.1%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-0.2469
eV/atom
Corrected total energy
-103.5494
eV
Raw total energy
-103.5494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
15.1980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Nd4TlRu Nd5TlRu2 Nd7Ru3

Computed at

2023-07-09 07:46:39.284567

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: agm005696790).

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 agm005696790
data_agm005696790
_cell_length_a     8.77275
_cell_length_b     8.77275
_cell_length_c     8.77275
_cell_angle_alpha  105.04344
_cell_angle_beta   110.42094
_cell_angle_gamma  113.04998
_cell_volume       517.13812
_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 0.53076 0.71373 0.81702 1.00000
  Nd2 Nd 0.46924 0.28627 0.18298 1.00000
  Nd3 Nd 0.10329 0.28627 0.81702 1.00000
  Nd4 Nd 0.89671 0.71373 0.18298 1.00000
  Nd5 Nd 0.79402 0.76338 0.55740 1.00000
  Nd6 Nd 0.20598 0.23662 0.44260 1.00000
  Nd7 Nd 0.20598 0.76338 0.96936 1.00000
  Nd8 Nd 0.79402 0.23662 0.03064 1.00000
  Nd9 Nd 0.68803 0.35985 0.67181 1.00000
  Nd10 Nd 0.31197 0.64015 0.32819 1.00000
  Nd11 Nd 0.31197 0.98378 0.67181 1.00000
  Nd12 Nd 0.68803 0.01622 0.32819 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.37611 0.87611 1.00000
  Ru2 Ru 0.50000 0.62389 0.12389 1.00000
  Ru3 Ru 0.67164 1.00000 0.67164 1.00000
  Ru4 Ru 0.32836 0.00000 0.32836 1.00000
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