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Nd3(B3Ru4)2

Alexandria ALEX

Alex-ID: agm008197866 · Space group: Fmmm (#69)

Basic Information

Formula
Nd3(B3Ru4)2
Alex-ID
agm008197866
Elements
3
Sites
17
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
238.64
ų
Cell a
10.0631
Å
Cell b
9.2309
Å
Cell c
5.6132
Å
α angle
81.43
°
β angle
65.10
°
γ angle
33.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(B3Ru4)2
Nd
3.00 · 17.6%
B
6.00 · 35.3%
Ru
8.00 · 47.1%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-0.4359
eV/atom
Corrected total energy
-135.9980
eV
Raw total energy
-135.9980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6974
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B6C8_0_spg69

Decomposition

Nd(BRu)2 Ru

Computed at

2024-03-10 02:41:08.474196

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: agm008197866).

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 agm008197866
data_agm008197866
_cell_length_a     10.06308
_cell_length_b     9.23085
_cell_length_c     5.61325
_cell_angle_alpha  81.42503
_cell_angle_beta   65.10012
_cell_angle_gamma  33.47484
_cell_volume       238.63591
_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
  Nd2 Nd 0.18204 0.18204 0.81796 1.00000
  Nd3 Nd 0.81796 0.81796 0.18204 1.00000
  B1 B 0.83353 0.51034 0.48966 1.00000
  B2 B 0.16647 0.48966 0.51034 1.00000
  B3 B 0.48966 0.16647 0.83353 1.00000
  B4 B 0.67110 0.32890 0.67110 1.00000
  B5 B 0.51034 0.83353 0.16647 1.00000
  B6 B 0.32890 0.67110 0.32890 1.00000
  Ru1 Ru 0.41407 0.41407 0.58593 1.00000
  Ru2 Ru 0.58666 0.58666 0.91334 1.00000
  Ru3 Ru 0.08666 0.08666 0.41334 1.00000
  Ru4 Ru 0.91334 0.91334 0.58666 1.00000
  Ru5 Ru 0.58593 0.58593 0.41407 1.00000
  Ru6 Ru 0.25000 0.25000 0.25000 1.00000
  Ru7 Ru 0.41334 0.41334 0.08666 1.00000
  Ru8 Ru 0.75000 0.75000 0.75000 1.00000
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