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Sr2GeN3

Alexandria ALEX

Alex-ID: agm005754940 · Space group: Cmcm (#63)

Basic Information

Formula
Sr2GeN3
Alex-ID
agm005754940
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
184.05
ų
Cell a
6.0598
Å
Cell b
5.3192
Å
Cell c
6.0598
Å
α angle
90.00
°
β angle
109.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2GeN3
Sr
4.00 · 33.3%
Ge
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3153
eV/atom
Formation energy
-0.4643
eV/atom
Corrected total energy
-69.2789
eV
Raw total energy
-69.2789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
3.5970
Total magnetisation
0.3692
μB

Additional Information

Prototype ID

AB2C3_2_spg63

Decomposition

Sr5(GeN3)2 SrN2 SrGeN2

Computed at

2023-08-23 20:37:40.484591

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: agm005754940).

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 agm005754940
data_agm005754940
_cell_length_a     6.05976
_cell_length_b     5.31919
_cell_length_c     6.05976
_cell_angle_alpha  90.00002
_cell_angle_beta   109.55913
_cell_angle_gamma  89.99998
_cell_volume       184.05371
_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 0.49379 0.25000 0.81626 1.00000
  Sr2 Sr 0.50621 0.75000 0.18374 1.00000
  Sr3 Sr 0.18374 0.75000 0.50621 1.00000
  Sr4 Sr 0.81626 0.25000 0.49379 1.00000
  Ge1 Ge 0.09951 0.25000 0.09951 1.00000
  Ge2 Ge 0.90049 0.75000 0.90049 1.00000
  N1 N 0.63579 0.75000 0.63579 1.00000
  N2 N 0.36421 0.25000 0.36421 1.00000
  N3 N 0.86165 0.50000 0.13835 1.00000
  N4 N 0.86165 1.00000 0.13835 1.00000
  N5 N 0.13835 0.50000 0.86165 1.00000
  N6 N 0.13835 0.00000 0.86165 1.00000
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