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Sr2Ac7N3

Alexandria ALEX

Alex-ID: agm101780907 · Space group: P1 (#1)

Basic Information

Formula
Sr2Ac7N3
Alex-ID
agm101780907
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
478.82
ų
Cell a
7.3397
Å
Cell b
7.3436
Å
Cell c
11.4089
Å
α angle
64.48
°
β angle
78.15
°
γ angle
59.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ac7N3
Sr
2.00 · 16.7%
Ac
7.00 · 58.3%
N
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-0.5549
eV/atom
Corrected total energy
-62.6542
eV
Raw total energy
-62.6542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
13.1849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1043_spg2

Decomposition

AcN Sr Ac

Computed at

2025-05-17 09:11:58

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: agm101780907).

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 agm101780907
data_agm101780907
_cell_length_a     7.33974
_cell_length_b     7.34360
_cell_length_c     11.40895
_cell_angle_alpha  64.48019
_cell_angle_beta   78.14827
_cell_angle_gamma  59.64797
_cell_volume       478.82482
_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 0.54032 0.95506 0.04397 1.00000
  Sr2 Sr 0.15906 0.64846 0.03574 1.00000
  Ac1 Ac 0.53564 0.37492 0.38164 1.00000
  Ac2 Ac 0.85177 0.24823 0.06120 1.00000
  Ac3 Ac 0.84996 0.76413 0.35856 1.00000
  Ac4 Ac 0.15837 0.04616 0.40617 1.00000
  Ac5 Ac 0.85255 0.18405 0.69932 1.00000
  Ac6 Ac 0.49118 0.84851 0.71001 1.00000
  Ac7 Ac 0.18374 0.51803 0.71130 1.00000
  N1 N 0.85587 0.89492 0.12817 1.00000
  N2 N 0.85147 0.14430 0.29652 1.00000
  N3 N 0.17006 0.87322 0.66740 1.00000
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