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Sr3AgN

Alexandria ALEX

Alex-ID: agm005805207 · Space group: Imma (#74)

Basic Information

Formula
Sr3AgN
Alex-ID
agm005805207
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
297.33
ų
Cell a
5.3713
Å
Cell b
5.0291
Å
Cell c
11.6059
Å
α angle
102.51
°
β angle
103.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3AgN
Sr
6.00 · 60.0%
Ag
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
-0.4193
eV/atom
Corrected total energy
-35.9375
eV
Raw total energy
-35.9375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
5.4783
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_5618_spg74

Decomposition

Sr2N SrAg

Computed at

2023-07-07 22:07:38.891571

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: agm005805207).

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 agm005805207
data_agm005805207
_cell_length_a     5.37134
_cell_length_b     5.02914
_cell_length_c     11.60589
_cell_angle_alpha  102.51313
_cell_angle_beta   103.38793
_cell_angle_gamma  89.99999
_cell_volume       297.33258
_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 0.81216 0.06213 0.12425 1.00000
  Sr2 Sr 0.18784 0.93787 0.87575 1.00000
  Sr3 Sr 0.05370 0.30369 0.60738 1.00000
  Sr4 Sr 0.94630 0.69631 0.39262 1.00000
  Sr5 Sr 0.41817 0.16816 0.33631 1.00000
  Sr6 Sr 0.58183 0.83184 0.66369 1.00000
  Ag1 Ag 0.30292 0.55278 0.10555 1.00000
  Ag2 Ag 0.69708 0.44722 0.89445 1.00000
  N1 N 0.07603 0.82596 0.65192 1.00000
  N2 N 0.92397 0.17404 0.34808 1.00000
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