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GePdN

Alexandria ALEX

Alex-ID: agm002103733 · Space group: R3m (#160)

Basic Information

Formula
GePdN
Alex-ID
agm002103733
Elements
3
Sites
9
Space group
R3m (#160)
Crystal system
trigonal
Volume
125.06
ų
Cell a
2.9945
Å
Cell b
2.9945
Å
Cell c
16.1039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GePdN
Ge
3.00 · 33.3%
Pd
3.00 · 33.3%
N
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2387
eV/atom
Formation energy
-0.1293
eV/atom
Corrected total energy
-54.4518
eV
Raw total energy
-54.4518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3487_spg160

Decomposition

GePd2 N2 Ge3N4

Computed at

2021-11-11 23:22:08.936565

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: agm002103733).

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 agm002103733
data_agm002103733
_cell_length_a     2.99448
_cell_length_b     2.99448
_cell_length_c     16.10393
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       125.05643
_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 0.00000 0.00000 0.24096 1.00000
  Ge2 Ge 0.33333 0.66667 0.90763 1.00000
  Ge3 Ge 0.66667 0.33333 0.57430 1.00000
  Pd1 Pd 0.00000 0.00000 0.09389 1.00000
  Pd2 Pd 0.33333 0.66667 0.76056 1.00000
  Pd3 Pd 0.66667 0.33333 0.42723 1.00000
  N1 N 0.00000 0.00000 0.95936 1.00000
  N2 N 0.33333 0.66667 0.62603 1.00000
  N3 N 0.66667 0.33333 0.29270 1.00000
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