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SrAc6

Alexandria ALEX

Alex-ID: agm012593376 · Space group: R-3m (#166)

Basic Information

Formula
SrAc6
Alex-ID
agm012593376
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
326.27
ų
Cell a
22.8124
Å
Cell b
22.8124
Å
Cell c
22.8124
Å
α angle
10.25
°
β angle
10.25
°
γ angle
10.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAc6
Sr
1.00 · 14.3%
Ac
6.00 · 85.7%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
0.0401
eV/atom
Corrected total energy
-26.0595
eV
Raw total energy
-26.0595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
11.6581
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB6_50_spg166

Decomposition

Ac Sr

Computed at

2025-05-09 16:53:49

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: agm012593376).

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 agm012593376
data_agm012593376
_cell_length_a     22.81244
_cell_length_b     22.81244
_cell_length_c     22.81244
_cell_angle_alpha  10.24773
_cell_angle_beta   10.24773
_cell_angle_gamma  10.24773
_cell_volume       326.26890
_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 0.61611 0.61611 0.61611 1.00000
  Ac2 Ac 0.90394 0.90394 0.90394 1.00000
  Ac3 Ac 0.38389 0.38389 0.38389 1.00000
  Ac4 Ac 0.09606 0.09606 0.09606 1.00000
  Ac5 Ac 0.81043 0.81043 0.81043 1.00000
  Ac6 Ac 0.18957 0.18957 0.18957 1.00000
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