Navigation

HEAS Data Platform · Materials Science Database

SrAc5N6

Alexandria ALEX

Alex-ID: agm006129288 · Space group: C2/m (#12)

Basic Information

Formula
SrAc5N6
Alex-ID
agm006129288
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.78
ų
Cell a
6.7181
Å
Cell b
6.7181
Å
Cell c
6.7232
Å
α angle
99.67
°
β angle
99.67
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAc5N6
Sr
1.00 · 8.3%
Ac
5.00 · 41.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-1.1440
eV/atom
Corrected total energy
-83.6745
eV
Raw total energy
-83.6745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.3859
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

AcN SrN

Computed at

2023-09-02 20:01:36.754249

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: agm006129288).

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 agm006129288
data_agm006129288
_cell_length_a     6.71814
_cell_length_b     6.71815
_cell_length_c     6.72317
_cell_angle_alpha  99.66841
_cell_angle_beta   99.66842
_cell_angle_gamma  119.91037
_cell_volume       247.78473
_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
  Ac1 Ac 0.83424 0.16576 0.50000 1.00000
  Ac2 Ac 0.66702 0.33298 0.00000 1.00000
  Ac3 Ac 0.50000 0.50000 0.50000 1.00000
  Ac4 Ac 0.33298 0.66702 1.00000 1.00000
  Ac5 Ac 0.16576 0.83424 0.50000 1.00000
  N1 N 0.43180 0.08502 0.25571 1.00000
  N2 N 0.91498 0.56820 0.74429 1.00000
  N3 N 0.26184 0.26184 0.74466 1.00000
  N4 N 0.73816 0.73816 0.25534 1.00000
  N5 N 0.08502 0.43180 0.25571 1.00000
  N6 N 0.56820 0.91498 0.74429 1.00000
Get direct link