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SrGe2(NO)2

Alexandria ALEX

Alex-ID: agm010760198 · Space group: P2_1 (#4)

Basic Information

Formula
SrGe2(NO)2
Alex-ID
agm010760198
Elements
4
Sites
14
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
215.69
ų
Cell a
5.0770
Å
Cell b
5.8350
Å
Cell c
7.3642
Å
α angle
81.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGe2(NO)2
Sr
2.00 · 14.3%
Ge
4.00 · 28.6%
N
4.00 · 28.6%
O
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-1.5833
eV/atom
Corrected total energy
-95.6576
eV
Raw total energy
-92.8484
eV

Electronic Structure

Indirect band gap
2.8604
eV
Direct band gap
2.8604
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_759_spg4

Decomposition

Sr2GeO4 Ge3N4

Computed at

2024-07-22 03:07:08.561976

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: agm010760198).

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 agm010760198
data_agm010760198
_cell_length_a     5.07703
_cell_length_b     5.83502
_cell_length_c     7.36423
_cell_angle_alpha  81.36244
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.68777
_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 0.06787 0.28132 0.43718 1.00000
  Sr2 Sr 0.56787 0.71868 0.56282 1.00000
  Ge1 Ge 0.92052 0.88468 0.11519 1.00000
  Ge2 Ge 0.93301 0.42399 0.90336 1.00000
  Ge3 Ge 0.42052 0.11532 0.88481 1.00000
  Ge4 Ge 0.43301 0.57601 0.09664 1.00000
  N1 N 0.57745 0.86845 0.03401 1.00000
  N2 N 0.07745 0.13155 0.96599 1.00000
  N3 N 0.56743 0.40162 0.92331 1.00000
  N4 N 0.06743 0.59838 0.07669 1.00000
  O1 O 0.43628 0.09043 0.65123 1.00000
  O2 O 0.50594 0.46515 0.32599 1.00000
  O3 O 0.00594 0.53485 0.67401 1.00000
  O4 O 0.93628 0.90957 0.34877 1.00000
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