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Nd3Ga3Ge2Pd

Alexandria ALEX

Alex-ID: agm002275111 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Nd3Ga3Ge2Pd
Alex-ID
agm002275111
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
196.68
ų
Cell a
4.3474
Å
Cell b
7.2277
Å
Cell c
7.2277
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ga3Ge2Pd
Ge
2.00 · 22.2%
Nd
3.00 · 33.3%
Ga
3.00 · 33.3%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.7574
eV/atom
Corrected total energy
-44.6497
eV
Raw total energy
-44.6497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

NdGePd Nd2Ga3Ge

Computed at

2018-10-02 13:06:31

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: agm002275111).

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 agm002275111
data_agm002275111
_cell_length_a     4.34741
_cell_length_b     7.22765
_cell_length_c     7.22765
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.67768
_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
  Ge1 Ge 0.50000 0.33333 0.66667 1.00000
  Ge2 Ge 0.50000 0.66667 0.33333 1.00000
  Nd1 Nd 0.00000 1.00000 0.59069 1.00000
  Nd2 Nd 0.00000 0.59069 1.00000 1.00000
  Nd3 Nd 0.00000 0.40931 0.40931 1.00000
  Ga1 Ga 0.50000 0.76858 0.76858 1.00000
  Ga2 Ga 0.50000 0.23142 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.23142 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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