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NdTaNbRu2

Alexandria ALEX

Alex-ID: agm005020249 · Space group: I-4m2 (#119)

Basic Information

Formula
NdTaNbRu2
Alex-ID
agm005020249
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
103.92
ų
Cell a
4.3961
Å
Cell b
4.3961
Å
Cell c
6.2111
Å
α angle
110.73
°
β angle
110.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTaNbRu2
Nd
1.00 · 20.0%
Ta
1.00 · 20.0%
Nb
1.00 · 20.0%
Ru
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.2438
eV/atom
Corrected total energy
-46.4656
eV
Raw total energy
-46.4655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_3_spg107

Decomposition

TaNbRu NdTa2Ru3 Nb3Ru Nd7Ru3

Computed at

2022-07-04 16:05:40.567063

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: agm005020249).

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 agm005020249
data_agm005020249
_cell_length_a     4.39612
_cell_length_b     4.39612
_cell_length_c     6.21109
_cell_angle_alpha  110.72559
_cell_angle_beta   110.72559
_cell_angle_gamma  90.00000
_cell_volume       103.91978
_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 0.00000 1.00000
  Ta1 Ta 0.25000 0.75000 0.50000 1.00000
  Nb1 Nb 0.75000 0.25000 0.50000 1.00000
  Ru1 Ru 0.62174 0.62174 0.24348 1.00000
  Ru2 Ru 0.37826 0.37826 0.75652 1.00000
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