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Nd3Ni3Ge7

Alexandria ALEX

Alex-ID: agm008409809 · Space group: Amm2 (#38)

Basic Information

Formula
Nd3Ni3Ge7
Alex-ID
agm008409809
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
244.47
ų
Cell a
13.4950
Å
Cell b
13.4950
Å
Cell c
4.2927
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ni3Ge7
Nd
3.00 · 23.1%
Ni
3.00 · 23.1%
Ge
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.6782
eV/atom
Corrected total energy
-72.8065
eV
Raw total energy
-72.8065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C7_1_spg38

Decomposition

NdNiGe3 NdNiGe2

Computed at

2024-04-22 19:40:24.834611

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: agm008409809).

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 agm008409809
data_agm008409809
_cell_length_a     13.49498
_cell_length_b     13.49498
_cell_length_c     4.29274
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.77712
_cell_volume       244.47038
_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 0.99777 0.00223 0.00000 1.00000
  Nd2 Nd 0.68947 0.31053 0.50000 1.00000
  Nd3 Nd 0.31903 0.68097 0.50000 1.00000
  Ni1 Ni 0.86607 0.13393 0.00000 1.00000
  Ni2 Ni 0.13476 0.86524 0.00000 1.00000
  Ni3 Ni 0.44898 0.55102 0.50000 1.00000
  Ge1 Ge 0.59595 0.40405 0.00000 1.00000
  Ge2 Ge 0.40763 0.59237 0.00000 1.00000
  Ge3 Ge 0.77854 0.22146 0.00000 1.00000
  Ge4 Ge 0.22433 0.77567 0.00000 1.00000
  Ge5 Ge 0.90700 0.09300 0.50000 1.00000
  Ge6 Ge 0.09627 0.90373 0.50000 1.00000
  Ge7 Ge 0.53419 0.46581 0.50000 1.00000
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