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SrGePdN

Alexandria ALEX

Alex-ID: agm020038658 · Space group: P4/nmm (#129)

Basic Information

Formula
SrGePdN
Alex-ID
agm020038658
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
147.29
ų
Cell a
3.9910
Å
Cell b
3.9910
Å
Cell c
9.2474
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGePdN
Sr
2.00 · 25.0%
Ge
2.00 · 25.0%
Pd
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7860
eV/atom
Corrected total energy
-45.1920
eV
Raw total energy
-45.1920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_74_spg11

Decomposition

Sr4Ge9Pd13 SrN2 Sr5(GeN3)2 SrGeN2

Computed at

2025-01-05 20:34:55

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: agm020038658).

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 agm020038658
data_agm020038658
_cell_length_a     3.99095
_cell_length_b     3.99095
_cell_length_c     9.24738
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.28935
_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
  Sr1 Sr 0.00000 0.50000 0.86161 1.00000
  Sr2 Sr 0.50000 0.00000 0.13839 1.00000
  Ge1 Ge 0.00000 0.50000 0.33076 1.00000
  Ge2 Ge 0.50000 0.00000 0.66924 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.00000 0.86499 1.00000
  N2 N 0.00000 0.50000 0.13501 1.00000
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