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Nd4BiRu

Alexandria ALEX

Alex-ID: agm003734278 · Space group: C2/c (#15)

Basic Information

Formula
Nd4BiRu
Alex-ID
agm003734278
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
373.68
ų
Cell a
6.3829
Å
Cell b
8.7902
Å
Cell c
8.3562
Å
α angle
114.31
°
β angle
102.97
°
γ angle
107.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4BiRu
Nd
8.00 · 66.7%
Bi
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0705
eV/atom
Formation energy
-0.4075
eV/atom
Corrected total energy
-69.3828
eV
Raw total energy
-69.3828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
11.0680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Nd5Ru2 Nd5Bi2Ru Nd

Computed at

2022-04-18 22:37:43.332961

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: agm003734278).

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 agm003734278
data_agm003734278
_cell_length_a     6.38286
_cell_length_b     8.79025
_cell_length_c     8.35624
_cell_angle_alpha  114.30902
_cell_angle_beta   102.97325
_cell_angle_gamma  107.41589
_cell_volume       373.67545
_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 0.05354 0.20661 0.85937 1.00000
  Nd2 Nd 0.78650 0.71816 0.65701 1.00000
  Nd3 Nd 0.30583 0.65276 0.85937 1.00000
  Nd4 Nd 0.37051 0.93885 0.65701 1.00000
  Nd5 Nd 0.62949 0.06115 0.34299 1.00000
  Nd6 Nd 0.69417 0.34724 0.14063 1.00000
  Nd7 Nd 0.21350 0.28184 0.34299 1.00000
  Nd8 Nd 0.94646 0.79339 0.14063 1.00000
  Bi1 Bi 0.37635 0.62635 0.25269 1.00000
  Bi2 Bi 0.62365 0.37365 0.74731 1.00000
  Ru1 Ru 0.24978 0.99978 0.99957 1.00000
  Ru2 Ru 0.75022 0.00022 0.00043 1.00000
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