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Nd2Ge3Pd2

Alexandria ALEX

Alex-ID: agm003309232 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Ge3Pd2
Alex-ID
agm003309232
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.03
ų
Cell a
4.3948
Å
Cell b
5.6250
Å
Cell c
6.7381
Å
α angle
107.39
°
β angle
90.00
°
γ angle
113.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ge3Pd2
Nd
2.00 · 28.6%
Ge
3.00 · 42.9%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1447
eV/atom
Formation energy
-0.7184
eV/atom
Corrected total energy
-38.8111
eV
Raw total energy
-38.8111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
3.8150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_207_spg12

Decomposition

Nd2Ge3Pd Nd(GePd)2 NdGePd

Computed at

2022-02-02 15:55:44.952330

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: agm003309232).

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 agm003309232
data_agm003309232
_cell_length_a     4.39484
_cell_length_b     5.62496
_cell_length_c     6.73809
_cell_angle_alpha  107.38632
_cell_angle_beta   90.00000
_cell_angle_gamma  112.99527
_cell_volume       145.03134
_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 0.84718 0.69436 0.21710 1.00000
  Nd2 Nd 0.15282 0.30564 0.78290 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.60662 0.21325 0.44158 1.00000
  Ge3 Ge 0.39338 0.78675 0.55842 1.00000
  Pd1 Pd 0.85433 0.70866 0.73348 1.00000
  Pd2 Pd 0.14567 0.29134 0.26652 1.00000
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