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Nd3NiGe

Alexandria ALEX

Alex-ID: agm003713680 · Space group: C2/m (#12)

Basic Information

Formula
Nd3NiGe
Alex-ID
agm003713680
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.41
ų
Cell a
4.2070
Å
Cell b
7.8706
Å
Cell c
8.2860
Å
α angle
90.17
°
β angle
90.00
°
γ angle
105.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3NiGe
Nd
6.00 · 60.0%
Ni
2.00 · 20.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-0.4254
eV/atom
Corrected total energy
-53.6904
eV
Raw total energy
-53.6904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
11.5253
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC3_1312_spg12

Decomposition

Nd11(Ni2Ge3)2 Nd4Ge3 Nd3Ni

Computed at

2022-04-16 07:47:13.083606

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: agm003713680).

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 agm003713680
data_agm003713680
_cell_length_a     4.20705
_cell_length_b     7.87064
_cell_length_c     8.28602
_cell_angle_alpha  90.16932
_cell_angle_beta   89.99870
_cell_angle_gamma  105.48428
_cell_volume       264.40821
_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 0.06495 0.16278 0.39195 1.00000
  Nd2 Nd 0.41630 0.86636 0.65562 1.00000
  Nd3 Nd 0.62766 0.28786 0.76594 1.00000
  Nd4 Nd 0.97906 0.99115 0.02966 1.00000
  Nd5 Nd 0.26696 0.56665 0.01509 1.00000
  Nd6 Nd 0.77704 0.58733 0.40640 1.00000
  Ni1 Ni 0.23311 0.50041 0.65142 1.00000
  Ni2 Ni 0.81070 0.65407 0.77010 1.00000
  Ge1 Ge 0.41173 0.85691 0.27967 1.00000
  Ge2 Ge 0.63233 0.29688 0.14192 1.00000
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