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NdURu3

Alexandria ALEX

Alex-ID: agm003719035 · Space group: P1 (#1)

Basic Information

Formula
NdURu3
Alex-ID
agm003719035
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
204.41
ų
Cell a
6.2653
Å
Cell b
5.9817
Å
Cell c
6.3053
Å
α angle
84.02
°
β angle
73.26
°
γ angle
64.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdURu3
Nd
2.00 · 20.0%
U
2.00 · 20.0%
Ru
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
-0.2311
eV/atom
Corrected total energy
-90.0873
eV
Raw total energy
-90.0873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0861
eV
DOS at Fermi level
7.9148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6863_spg1

Decomposition

Nd2URu3 URu3

Computed at

2022-04-17 07:27:50.501600

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: agm003719035).

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 agm003719035
data_agm003719035
_cell_length_a     6.26528
_cell_length_b     5.98173
_cell_length_c     6.30530
_cell_angle_alpha  84.01731
_cell_angle_beta   73.26429
_cell_angle_gamma  64.62229
_cell_volume       204.40868
_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 0.59165 0.49964 0.35305 1.00000
  Nd2 Nd 0.55371 0.94780 0.72079 1.00000
  U1 U 0.90490 0.28807 0.78430 1.00000
  U2 U 0.93377 0.83917 0.13665 1.00000
  Ru1 Ru 0.09364 0.02998 0.44132 1.00000
  Ru2 Ru 0.48429 0.45085 0.90519 1.00000
  Ru3 Ru 0.09917 0.71624 0.75746 1.00000
  Ru4 Ru 0.10855 0.28788 0.03933 1.00000
  Ru5 Ru 0.09793 0.52206 0.39830 1.00000
  Ru6 Ru 0.51543 0.06801 0.22447 1.00000
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