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Nd3Ni7Os2

Alexandria ALEX

Alex-ID: agm024238289 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Ni7Os2
Alex-ID
agm024238289
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.17
ų
Cell a
5.2105
Å
Cell b
5.2105
Å
Cell c
8.9011
Å
α angle
73.48
°
β angle
106.52
°
γ angle
122.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ni7Os2
Nd
3.00 · 25.0%
Ni
7.00 · 58.3%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-0.1862
eV/atom
Corrected total energy
-79.4986
eV
Raw total energy
-79.4986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

NdNi3 Nd15Ni32 Os

Computed at

2025-05-17 06:41:56

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: agm024238289).

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 agm024238289
data_agm024238289
_cell_length_a     5.21048
_cell_length_b     5.21048
_cell_length_c     8.90113
_cell_angle_alpha  73.47972
_cell_angle_beta   106.52028
_cell_angle_gamma  122.80674
_cell_volume       192.16689
_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 0.13483 0.86517 0.41404 1.00000
  Nd3 Nd 0.86517 0.13483 0.58596 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.08420 0.41859 0.25464 1.00000
  Ni3 Ni 0.58141 0.91580 0.25464 1.00000
  Ni4 Ni 0.57155 0.42845 0.22514 1.00000
  Ni5 Ni 0.91580 0.58141 0.74536 1.00000
  Ni6 Ni 0.42845 0.57155 0.77486 1.00000
  Ni7 Ni 0.41859 0.08420 0.74536 1.00000
  Os1 Os 0.30579 0.69421 0.99601 1.00000
  Os2 Os 0.69421 0.30579 0.00399 1.00000
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