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Nd(Ge3Pd2)2

Alexandria ALEX

Alex-ID: agm002279201 · Space group: I-42m (#121)

Basic Information

Formula
Nd(Ge3Pd2)2
Alex-ID
agm002279201
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
211.05
ų
Cell a
6.6411
Å
Cell b
6.6412
Å
Cell c
6.7021
Å
α angle
119.67
°
β angle
119.67
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Ge3Pd2)2
Ge
6.00 · 54.5%
Nd
1.00 · 9.1%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
-0.4078
eV/atom
Corrected total energy
-57.7332
eV
Raw total energy
-57.7332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Nd2Ge5Pd3 GePd Ge

Computed at

2019-01-10 19:33:33

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: agm002279201).

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 agm002279201
data_agm002279201
_cell_length_a     6.64115
_cell_length_b     6.64116
_cell_length_c     6.70206
_cell_angle_alpha  119.66661
_cell_angle_beta   119.66627
_cell_angle_gamma  90.03020
_cell_volume       211.05275
_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 0.46624 0.87858 0.34457 1.00000
  Ge2 Ge 0.87859 0.46624 0.34457 1.00000
  Ge3 Ge 0.12146 0.12147 0.65518 1.00000
  Ge4 Ge 0.50039 0.99988 0.00038 1.00000
  Ge5 Ge 0.53416 0.53416 0.65581 1.00000
  Ge6 Ge 0.99988 0.50038 0.00038 1.00000
  Nd1 Nd 0.99932 0.99932 0.99847 1.00000
  Pd1 Pd 0.55702 0.22666 0.78366 1.00000
  Pd2 Pd 0.44305 0.44305 0.21633 1.00000
  Pd3 Pd 0.22666 0.55702 0.78366 1.00000
  Pd4 Pd 0.77328 0.77328 0.21706 1.00000
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