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Sr3Ac2N4

Alexandria ALEX

Alex-ID: agm005690109 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Ac2N4
Alex-ID
agm005690109
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.03
ų
Cell a
3.8257
Å
Cell b
6.6710
Å
Cell c
8.7256
Å
α angle
75.65
°
β angle
77.34
°
γ angle
73.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ac2N4
Sr
3.00 · 33.3%
Ac
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.8990
eV/atom
Corrected total energy
-53.1865
eV
Raw total energy
-53.1865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
4.7424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Sr2N AcN SrN

Computed at

2023-06-27 19:27:18.384108

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: agm005690109).

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 agm005690109
data_agm005690109
_cell_length_a     3.82568
_cell_length_b     6.67104
_cell_length_c     8.72559
_cell_angle_alpha  75.64974
_cell_angle_beta   77.33669
_cell_angle_gamma  73.33725
_cell_volume       204.03032
_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 0.00000 0.00000 1.00000
  Sr2 Sr 0.21302 0.40238 0.17159 1.00000
  Sr3 Sr 0.78698 0.59762 0.82841 1.00000
  Ac1 Ac 0.60130 0.17405 0.62335 1.00000
  Ac2 Ac 0.39870 0.82595 0.37665 1.00000
  N1 N 0.80655 0.06859 0.31831 1.00000
  N2 N 0.19345 0.93141 0.68169 1.00000
  N3 N 0.40478 0.30725 0.88319 1.00000
  N4 N 0.59522 0.69275 0.11681 1.00000
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