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Na3Ge4Pd7

Alexandria ALEX

Alex-ID: agm005693827 · Space group: C2/m (#12)

Basic Information

Formula
Na3Ge4Pd7
Alex-ID
agm005693827
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.49
ų
Cell a
4.0869
Å
Cell b
8.0528
Å
Cell c
8.3307
Å
α angle
70.07
°
β angle
75.80
°
γ angle
75.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ge4Pd7
Na
3.00 · 21.4%
Ge
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.4304
eV/atom
Corrected total energy
-64.8014
eV
Raw total energy
-64.8014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_55_spg12

Decomposition

NaGe2Pd3 Na2GePd3

Computed at

2023-06-29 16:59:57.917073

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: agm005693827).

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 agm005693827
data_agm005693827
_cell_length_a     4.08693
_cell_length_b     8.05281
_cell_length_c     8.33071
_cell_angle_alpha  70.07387
_cell_angle_beta   75.80085
_cell_angle_gamma  75.29999
_cell_volume       245.49153
_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
  Na1 Na 0.32784 0.17478 0.16954 1.00000
  Na2 Na 0.67216 0.82522 0.83046 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.66536 0.44157 0.22771 1.00000
  Ge2 Ge 0.33464 0.55843 0.77229 1.00000
  Ge3 Ge 0.89076 0.88877 0.32971 1.00000
  Ge4 Ge 0.10924 0.11123 0.67029 1.00000
  Pd1 Pd 0.30599 0.85170 0.53631 1.00000
  Pd2 Pd 0.49099 0.23536 0.78267 1.00000
  Pd3 Pd 0.83409 0.40466 0.92716 1.00000
  Pd4 Pd 0.69401 0.14830 0.46369 1.00000
  Pd5 Pd 0.16591 0.59534 0.07284 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.50901 0.76464 0.21733 1.00000
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