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NaGe3Pd

Alexandria ALEX

Alex-ID: agm005776969 · Space group: I4mm (#107)

Basic Information

Formula
NaGe3Pd
Alex-ID
agm005776969
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
101.51
ų
Cell a
4.3123
Å
Cell b
4.3123
Å
Cell c
6.2529
Å
α angle
110.17
°
β angle
110.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaGe3Pd
Na
1.00 · 20.0%
Ge
3.00 · 60.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.2277
eV/atom
Corrected total energy
-21.5026
eV
Raw total energy
-21.5026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

GePd NaGe Ge

Computed at

2023-07-04 19:12:45.480883

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: agm005776969).

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 agm005776969
data_agm005776969
_cell_length_a     4.31228
_cell_length_b     4.31228
_cell_length_c     6.25289
_cell_angle_alpha  110.17102
_cell_angle_beta   110.17096
_cell_angle_gamma  90.00000
_cell_volume       101.51445
_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 0.02093 0.02093 0.04185 1.00000
  Ge1 Ge 0.26175 0.76175 0.52350 1.00000
  Ge2 Ge 0.76175 0.26175 0.52350 1.00000
  Ge3 Ge 0.40889 0.40889 0.81777 1.00000
  Pd1 Pd 0.63694 0.63694 0.27388 1.00000
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