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Nd3Ge8Pd3

Alexandria ALEX

Alex-ID: agm005685351 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Ge8Pd3
Alex-ID
agm005685351
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.58
ų
Cell a
4.4953
Å
Cell b
8.4527
Å
Cell c
8.9251
Å
α angle
61.67
°
β angle
75.41
°
γ angle
74.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ge8Pd3
Nd
3.00 · 21.4%
Ge
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-0.5821
eV/atom
Corrected total energy
-74.9846
eV
Raw total energy
-74.9846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Nd4Ge7 Nd2Ge5Pd3 Ge

Computed at

2023-06-29 10:49:49.046808

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: agm005685351).

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 agm005685351
data_agm005685351
_cell_length_a     4.49528
_cell_length_b     8.45274
_cell_length_c     8.92510
_cell_angle_alpha  61.66565
_cell_angle_beta   75.41394
_cell_angle_gamma  74.57914
_cell_volume       284.58269
_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 0.29055 0.73436 0.68455 1.00000
  Nd2 Nd 0.70945 0.26564 0.31545 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.12347 0.15862 0.59444 1.00000
  Ge2 Ge 0.87653 0.84138 0.40556 1.00000
  Ge3 Ge 0.83665 0.44198 0.88471 1.00000
  Ge4 Ge 0.16335 0.55802 0.11529 1.00000
  Ge5 Ge 0.51858 0.66204 0.30081 1.00000
  Ge6 Ge 0.48142 0.33796 0.69919 1.00000
  Ge7 Ge 0.36493 0.99756 0.27259 1.00000
  Ge8 Ge 0.63507 0.00244 0.72741 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.65560 0.70275 0.98605 1.00000
  Pd3 Pd 0.34440 0.29725 0.01395 1.00000
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