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Nd3TlRu

Alexandria ALEX

Alex-ID: agm005779698 · Space group: Fmmm (#69)

Basic Information

Formula
Nd3TlRu
Alex-ID
agm005779698
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
282.71
ų
Cell a
6.0878
Å
Cell b
6.0878
Å
Cell c
8.9121
Å
α angle
102.26
°
β angle
102.26
°
γ angle
112.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3TlRu
Nd
6.00 · 60.0%
Tl
2.00 · 20.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.2686
eV/atom
Corrected total energy
-54.6048
eV
Raw total energy
-54.6048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
6.6483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6933_spg2

Decomposition

Nd5TlRu2 NdTl

Computed at

2023-07-05 15:23:25.387684

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: agm005779698).

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 agm005779698
data_agm005779698
_cell_length_a     6.08784
_cell_length_b     6.08784
_cell_length_c     8.91207
_cell_angle_alpha  102.26207
_cell_angle_beta   102.25833
_cell_angle_gamma  112.22662
_cell_volume       282.71048
_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 0.30034 0.80035 0.10069 1.00000
  Nd2 Nd 0.69966 0.19965 0.89931 1.00000
  Nd3 Nd 0.08065 0.19544 0.27609 1.00000
  Nd4 Nd 0.91935 0.80456 0.72391 1.00000
  Nd5 Nd 0.69541 0.58070 0.27611 1.00000
  Nd6 Nd 0.30459 0.41930 0.72389 1.00000
  Tl1 Tl 0.71257 0.21257 0.50000 1.00000
  Tl2 Tl 0.28743 0.78743 0.50000 1.00000
  Ru1 Ru 0.25000 0.25000 0.00000 1.00000
  Ru2 Ru 0.75000 0.75000 1.00000 1.00000
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