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Nd8Ni2Ge

Alexandria ALEX

Alex-ID: agm006010246 · Space group: Cm (#8)

Basic Information

Formula
Nd8Ni2Ge
Alex-ID
agm006010246
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
321.98
ų
Cell a
5.9792
Å
Cell b
7.8397
Å
Cell c
7.8397
Å
α angle
114.83
°
β angle
98.07
°
γ angle
98.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Ni2Ge
Nd
8.00 · 72.7%
Ni
2.00 · 18.2%
Ge
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1516
eV/atom
Formation energy
-0.1419
eV/atom
Corrected total energy
-55.9251
eV
Raw total energy
-55.9251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
12.7872
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C8_1555_spg8

Decomposition

Nd4Ge3 Nd3Ni Nd

Computed at

2023-09-27 18:37:54

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: agm006010246).

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 agm006010246
data_agm006010246
_cell_length_a     5.97920
_cell_length_b     7.83966
_cell_length_c     7.83966
_cell_angle_alpha  114.83040
_cell_angle_beta   98.07190
_cell_angle_gamma  98.07191
_cell_volume       321.97565
_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 0.58078 0.33903 0.08196 1.00000
  Nd2 Nd 0.58078 0.08196 0.33903 1.00000
  Nd3 Nd 0.18626 0.38321 0.38321 1.00000
  Nd4 Nd 0.98311 0.22306 0.76753 1.00000
  Nd5 Nd 0.98311 0.76753 0.22306 1.00000
  Nd6 Nd 0.80802 0.64112 0.64112 1.00000
  Nd7 Nd 0.37258 0.92053 0.65657 1.00000
  Nd8 Nd 0.37258 0.65657 0.92053 1.00000
  Ni1 Ni 0.50053 0.70118 0.30847 1.00000
  Ni2 Ni 0.50053 0.30847 0.70118 1.00000
  Ge1 Ge 0.13138 0.01127 0.01127 1.00000
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