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Nd8CoRu2

Alexandria ALEX

Alex-ID: agm006014629 · Space group: Cm (#8)

Basic Information

Formula
Nd8CoRu2
Alex-ID
agm006014629
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
317.97
ų
Cell a
6.3632
Å
Cell b
7.6672
Å
Cell c
7.6672
Å
α angle
113.79
°
β angle
101.67
°
γ angle
101.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8CoRu2
Nd
8.00 · 72.7%
Co
1.00 · 9.1%
Ru
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
-0.0321
eV/atom
Corrected total energy
-64.2072
eV
Raw total energy
-64.2072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6558
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_21_spg8

Decomposition

Nd3Co Nd5Ru2

Computed at

2023-09-26 11:57:47

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: agm006014629).

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 agm006014629
data_agm006014629
_cell_length_a     6.36318
_cell_length_b     7.66725
_cell_length_c     7.66725
_cell_angle_alpha  113.78557
_cell_angle_beta   101.66743
_cell_angle_gamma  101.66744
_cell_volume       317.97150
_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 0.59241 0.35423 0.08820 1.00000
  Nd2 Nd 0.59241 0.08820 0.35423 1.00000
  Nd3 Nd 0.18005 0.35252 0.35252 1.00000
  Nd4 Nd 0.99164 0.19734 0.79866 1.00000
  Nd5 Nd 0.99164 0.79866 0.19734 1.00000
  Nd6 Nd 0.79096 0.64990 0.64990 1.00000
  Nd7 Nd 0.36524 0.91862 0.65688 1.00000
  Nd8 Nd 0.36524 0.65688 0.91862 1.00000
  Co1 Co 0.17506 0.00455 0.00455 1.00000
  Ru1 Ru 0.47751 0.69590 0.31714 1.00000
  Ru2 Ru 0.47751 0.31714 0.69590 1.00000
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